1-{2-[(3,5-dimethoxyphenyl)formamido]ethyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 368469
• 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)c1cc(cc(c1)OC)OC)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C21H23N5O5/c1-29-15-10-14(11-16(12-15)30-2)20(27)22-8-9-26-13-18(24-25-26)21(28)23-17-6-4-5-7-19(17)31-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: MSGIFGSNVPPSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-dimethoxyphenyl)formamido]ethyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(3,5-dimethoxyphenyl)formamido]ethyl}-N-(2-methoxyphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(3,5-dimethoxybenzoyl)amino]ethyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.260639
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9009876
• LogD (pH = 7.4): 1.9009317
• Log P: 1.9009886
• 摩尔折射率: 125.9336 cm^3
• 极化性: 42.618195 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: 1.13
• LOG S: -4.7
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 6