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

• ChemBase编号: 321280
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnn(c1)CCNC(=O)C(C)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(C(C)C)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)16(23)18-8-9-22-11-15(20-21-22)17(24)19-10-14-6-4-13(3)5-7-14/h4-7,11-12H,8-10H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: ROVDDIVLUOJCDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9836757
• LogD (pH = 7.4): 1.9836577
• Log P: 1.9836762
• 摩尔折射率: 103.1703 cm^3
• 极化性: 34.578842 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -4.34
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6