1-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 670095
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nnn(c1)CCNCc1cc2c(OCO2)cc1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1ccc2c(c1)OCO2)Nc1ccccc1C
• InChI: InChI=1S/C20H21N5O3/c1-14-4-2-3-5-16(14)22-20(26)17-12-25(24-23-17)9-8-21-11-15-6-7-18-19(10-15)28-13-27-18/h2-7,10,12,21H,8-9,11,13H2,1H3,(H,22,26)
• InChIKey: AXCYBGRXMZWONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.824012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.089566424
• LogD (pH = 7.4): 1.704234
• Log P: 2.9946897
• 摩尔折射率: 116.625 cm^3
• 极化性: 39.685867 Å^3
• 极化表面积: 90.3 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: 7
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.54
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7