1-(diphenylmethyl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 452777
• 分子式: C26H24N6O
• 平均质量: 436.50836
• 单一同位素质量: 436.20115942
• SMILES: n1(nnc(c1)C(=O)NCCc1nc2c([nH]1)c(ccc2)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C26H24N6O/c1-18-9-8-14-21-24(18)29-23(28-21)15-16-27-26(33)22-17-32(31-30-22)25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,25H,15-16H2,1H3,(H,27,33)(H,28,29)
• InChIKey: AAIDFIKCJKGQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.578102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2886815
• LogD (pH = 7.4): 4.8090453
• Log P: 4.823442
• 摩尔折射率: 138.4076 cm^3
• 极化性: 49.41587 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: 3.62
• LOG S: -7.4
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7