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

• ChemBase编号: 734243
• 分子式: C22H25N5O5
• 平均质量: 439.4644
• 单一同位素质量: 439.18556893
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(c(cc1)OC)OC)OC)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C22H25N5O5/c1-14-7-5-6-8-16(14)24-22(29)17-13-27(26-25-17)12-11-23-21(28)15-9-10-18(30-2)20(32-4)19(15)31-3/h5-10,13H,11-12H2,1-4H3,(H,23,28)(H,24,29)
• InChIKey: DNORCTTVIVZXBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.820253
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4144096
• LogD (pH = 7.4): 2.4143944
• Log P: 2.4144099
• 摩尔折射率: 130.9748 cm^3
• 极化性: 44.380123 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: 1.17
• LOG S: -5.22
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 6