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

• ChemBase编号: 451845
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-26(13-12-20-22-17-9-5-6-10-18(17)23-20)21(28)19-15-27(25-24-19)14-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,23)
• InChIKey: HYUWZFCSVFOCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.81149
• LogD (pH = 7.4): 3.0342736
• Log P: 3.0381176
• 摩尔折射率: 118.7353 cm^3
• 极化性: 41.657207 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.78
• LOG S: -5.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7