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

• ChemBase编号: 471481
• 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)c1c(c(OC)ccc1)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCn1nnc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H25N5O4/c1-30-19-10-6-9-17(20(19)31-2)21(28)24-13-14-27-15-18(25-26-27)22(29)23-12-11-16-7-4-3-5-8-16/h3-10,15H,11-14H2,1-2H3,(H,23,29)(H,24,28)
• InChIKey: LBUCRWPUQCFOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0542254
• LogD (pH = 7.4): 2.0542073
• Log P: 2.0542257
• 摩尔折射率: 127.2796 cm^3
• 极化性: 43.56806 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.57
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8