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1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
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ChemBase ID:
340092
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Molecular Formular:
C18H24N8O
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Molecular Mass:
368.43616
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Monoisotopic Mass:
368.20730743
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SMILES and InChIs
SMILES:
c1(n(c(nn1)C1CCN(C(=O)c2cn(nc2)CC)CC1)C)Cn1nccc1
Canonical SMILES:
CCn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
InChI:
InChI=1S/C18H24N8O/c1-3-25-12-15(11-20-25)18(27)24-9-5-14(6-10-24)17-22-21-16(23(17)2)13-26-8-4-7-19-26/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3
InChIKey:
IGYXLZKKFXTSKO-UHFFFAOYSA-N
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Cite this record
CBID:340092 http://www.chembase.cn/molecule-340092.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
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IUPAC Traditional name
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1-(1-ethylpyrazole-4-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
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Synonyms
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1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-0.1813757
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LogD (pH = 7.4)
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-0.18107665
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Log P
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-0.18107283
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Molar Refractivity
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125.7294 cm3
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Polarizability
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37.563545 Å3
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Polar Surface Area
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86.66 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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5
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H Donor
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0
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Log P
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-0.66
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LOG S
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-2.63
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Polar Surface Area
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86.66 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