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

• ChemBase编号: 789926
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: c1(nnn(c1)CCNC(=O)c1c(cc(cc1)OC)OC)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C21H23N5O5/c1-29-14-8-9-15(19(12-14)31-3)20(27)22-10-11-26-13-17(24-25-26)21(28)23-16-6-4-5-7-18(16)30-2/h4-9,12-13H,10-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: GRHKJVYSJBGAHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.260666
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9009877
• LogD (pH = 7.4): 1.9009317
• Log P: 1.9009886
• 摩尔折射率: 125.9336 cm^3
• 极化性: 42.61959 Å^3
• 极化表面积: 116.6 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: 8
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.44
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 6