1-[(2-chlorophenyl)methyl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 845244
• Molecular Formular: C16H17ClN6O
• Molecular Mass: 344.79878
• Monoisotopic Mass: 344.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cnn(c1C)C
• InChI: InChI=1S/C16H17ClN6O/c1-11-13(8-19-22(11)2)7-18-16(24)15-10-23(21-20-15)9-12-5-3-4-6-14(12)17/h3-6,8,10H,7,9H2,1-2H3,(H,18,24)
• InChIKey: ZFLKYFWYYMCNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.609818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.160569
• LogD (pH = 7.4): 2.1607823
• Log P: 2.160809
• Molar Refractivity: 115.0046 cm^3
• Polarizability: 34.14977 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -4.95
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5