1-[(2-chlorophenyl)methyl]-N-[(2-phenylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 558088
• 分子式: C23H19ClN4O
• 平均质量: 402.87616
• 单一同位素质量: 402.12473893
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H19ClN4O/c24-21-13-7-5-11-19(21)15-28-16-22(26-27-28)23(29)25-14-18-10-4-6-12-20(18)17-8-2-1-3-9-17/h1-13,16H,14-15H2,(H,25,29)
• InChIKey: VHGKRHVGWHSVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[(2-phenylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[(2-phenylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-biphenylylmethyl)-1-(2-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.671941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1806126
• LogD (pH = 7.4): 5.1805925
• Log P: 5.180613
• 摩尔折射率: 126.0877 cm^3
• 极化性: 44.704395 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6