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4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
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ChemBase ID:
340119
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Molecular Formular:
C16H21N9O
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Molecular Mass:
355.39764
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Monoisotopic Mass:
355.18690634
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SMILES and InChIs
SMILES:
c1(n(c(nn1)C1CCN(C(=O)c2n[nH]cc2)CC1)CC)Cn1ncnc1
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)C(=O)c1n[nH]cc1)Cn1cncn1
InChI:
InChI=1S/C16H21N9O/c1-2-25-14(9-24-11-17-10-19-24)21-22-15(25)12-4-7-23(8-5-12)16(26)13-3-6-18-20-13/h3,6,10-12H,2,4-5,7-9H2,1H3,(H,18,20)
InChIKey:
LIZDMQHKEFHGDE-UHFFFAOYSA-N
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Cite this record
CBID:340119 http://www.chembase.cn/molecule-340119.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
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IUPAC Traditional name
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4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
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Synonyms
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4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.322464
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-0.6057924
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LogD (pH = 7.4)
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-0.60593784
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Log P
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-0.6054182
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Molar Refractivity
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109.3155 cm3
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Polarizability
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34.971188 Å3
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Polar Surface Area
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110.41 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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-2.16
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LOG S
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-1.26
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Polar Surface Area
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110.41 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent