1-[(2-chlorophenyl)methyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 524870
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H17ClN6O/c21-18-5-2-1-4-16(18)13-26-14-19(24-25-26)20(28)22-12-15-6-8-17(9-7-15)27-11-3-10-23-27/h1-11,14H,12-13H2,(H,22,28)
• InChIKey: ROXJDVIZDNIDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.735189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6191487
• LogD (pH = 7.4): 3.6191876
• Log P: 3.6192062
• 摩尔折射率: 119.3132 cm^3
• 极化性: 40.839645 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.01
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6