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

• ChemBase编号: 649886
• 分子式: C20H23N5O4S
• 平均质量: 429.49272
• 单一同位素质量: 429.14707524
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(OC)ccc1)OC)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C20H23N5O4S/c1-13(17-8-5-11-30-17)22-20(27)15-12-25(24-23-15)10-9-21-19(26)14-6-4-7-16(28-2)18(14)29-3/h4-8,11-13H,9-10H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: NCTIPCUOLDCCJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0950205
• LogD (pH = 7.4): 2.095001
• Log P: 2.095021
• 摩尔折射率: 123.8333 cm^3
• 极化性: 42.285587 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.5
• LOG S: -5.43
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7