1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 647954
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(OC)ccc1)OC)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H23N5O4/c1-14-7-4-5-9-16(14)23-21(28)17-13-26(25-24-17)12-11-22-20(27)15-8-6-10-18(29-2)19(15)30-3/h4-10,13H,11-12H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: CGCOBXCYONOJFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.819106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5720809
• LogD (pH = 7.4): 2.5720656
• Log P: 2.5720813
• 摩尔折射率: 124.5116 cm^3
• 极化性: 41.837368 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.22
• LOG S: -5.04
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6