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

• ChemBase编号: 851330
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(c(cc1)OC)OC)C(=O)Nc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O4/c1-28-17-9-8-14(12-18(17)29-2)19(26)21-10-11-25-13-16(23-24-25)20(27)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: MRBZONKYHUZBCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0586593
• LogD (pH = 7.4): 2.0586412
• Log P: 2.0586598
• 摩尔折射率: 119.4704 cm^3
• 极化性: 40.07534 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: 1.44
• LOG S: -4.66
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6