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N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)benzamide
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ChemBase ID:
320315
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Molecular Formular:
C14H14N6O
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Molecular Mass:
282.30056
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Monoisotopic Mass:
282.1229091
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SMILES and InChIs
SMILES:
c1(ncn[nH]1)c1c(C(=O)NCc2[nH]nc(c2)C)cccc1
Canonical SMILES:
Cc1n[nH]c(c1)CNC(=O)c1ccccc1c1ncn[nH]1
InChI:
InChI=1S/C14H14N6O/c1-9-6-10(19-18-9)7-15-14(21)12-5-3-2-4-11(12)13-16-8-17-20-13/h2-6,8H,7H2,1H3,(H,15,21)(H,18,19)(H,16,17,20)
InChIKey:
ULKXHKABQLAYFP-UHFFFAOYSA-N
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Cite this record
CBID:320315 http://www.chembase.cn/molecule-320315.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)benzamide
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IUPAC Traditional name
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N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-(2H-1,2,4-triazol-3-yl)benzamide
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Synonyms
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N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)benzamide
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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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8.121878
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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0.76776147
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LogD (pH = 7.4)
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0.69657254
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Log P
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0.7700252
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Molar Refractivity
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90.7652 cm3
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Polarizability
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29.371431 Å3
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Polar Surface Area
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99.35 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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0.57
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LOG S
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-3.77
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Polar Surface Area
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99.35 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent