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

• ChemBase编号: 688164
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H20N6O/c1-13-7-3-4-8-15(13)11-26-12-18(24-25-26)20(27)21-14(2)19-22-16-9-5-6-10-17(16)23-19/h3-10,12,14H,11H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: KCOOHELMPOLYLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2614043
• LogD (pH = 7.4): 3.369315
• Log P: 3.3709533
• 摩尔折射率: 113.9193 cm^3
• 极化性: 39.811657 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -5.26
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5