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

• ChemBase编号: 754383
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(c(cc1)OC)OC)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H25N5O4/c1-15-4-6-16(7-5-15)13-24-22(29)18-14-27(26-25-18)11-10-23-21(28)17-8-9-19(30-2)20(12-17)31-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: OLUZNDWUSMIQPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.62
• 极化表面积: 107.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.720001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2789855
• LogD (pH = 7.4): 2.2789676
• Log P: 2.278986
• 摩尔折射率: 127.5658 cm^3
• 极化性: 43.488358 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9