N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 459233
• 分子式: C25H22N6O
• 平均质量: 422.48178
• 单一同位素质量: 422.18550935
• SMILES: n1(nnc(c1)C(=O)NCCc1nc2c([nH]1)cccc2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H22N6O/c32-25(26-16-15-23-27-20-13-7-8-14-21(20)28-23)22-17-31(30-29-22)24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,24H,15-16H2,(H,26,32)(H,27,28)
• InChIKey: URPFAVLKDOUVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(diphenylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.448873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.083314
• LogD (pH = 7.4): 4.306155
• Log P: 4.3100204
• 摩尔折射率: 133.3664 cm^3
• 极化性: 47.650864 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -6.96
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7