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

• ChemBase编号: 565080
• 分子式: C23H27N5O5
• 平均质量: 453.49098
• 单一同位素质量: 453.20121899
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(c(cc1)OC)OC)OC)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C23H27N5O5/c1-15-5-7-16(8-6-15)13-25-23(30)18-14-28(27-26-18)12-11-24-22(29)17-9-10-19(31-2)21(33-4)20(17)32-3/h5-10,14H,11-13H2,1-4H3,(H,24,29)(H,25,30)
• InChIKey: ISIXKRXZPNJARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.71779
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1213143
• LogD (pH = 7.4): 2.1212962
• Log P: 2.1213148
• 摩尔折射率: 134.029 cm^3
• 极化性: 46.033054 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.0
• LOG S: -5.84
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 7