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

• ChemBase编号: 657666
• 分子式: C19H21N5O4S
• 平均质量: 415.46614
• 单一同位素质量: 415.13142518
• SMILES: c1(nnn(c1)CCNC(=O)c1c(ccc(c1)OC)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCn1nnc(c1)C(=O)NCc1cccs1)OC
• InChI: InChI=1S/C19H21N5O4S/c1-27-13-5-6-17(28-2)15(10-13)18(25)20-7-8-24-12-16(22-23-24)19(26)21-11-14-4-3-9-29-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: MGGDVKNFLQKPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.564246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6784455
• LogD (pH = 7.4): 1.6784196
• Log P: 1.6784459
• 摩尔折射率: 119.4145 cm^3
• 极化性: 40.455406 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 1.54
• LOG S: -5.16
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7