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

• ChemBase编号: 339509
• 分子式: C21H22FN5O4
• 平均质量: 427.4288832
• 单一同位素质量: 427.16558243
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(c(cc1)OC)OC)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN5O4/c1-30-18-8-5-15(11-19(18)31-2)20(28)23-9-10-27-13-17(25-26-27)21(29)24-12-14-3-6-16(22)7-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: ILQJDZTWHFQOLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7085285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.908266
• LogD (pH = 7.4): 1.9082476
• Log P: 1.9082664
• 摩尔折射率: 122.741 cm^3
• 极化性: 41.46235 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: 1.76
• LOG S: -5.45
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7