N-(4-methoxyphenyl)-1-[2-(2-methylpropanamido)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 581776
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nnn(c1)CCNC(=O)C(C)C)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)15(22)17-8-9-21-10-14(19-20-21)16(23)18-12-4-6-13(24-3)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: QPEZVLSMCBUNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-1-[2-(2-methylpropanamido)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(4-methoxyphenyl)-1-[2-(2-methylpropanamido)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(isobutyrylamino)ethyl]-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.592336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6056783
• LogD (pH = 7.4): 1.6056523
• Log P: 1.6056788
• 摩尔折射率: 101.5381 cm^3
• 极化性: 33.70343 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.28
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5