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

• ChemBase编号: 453925
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCCc1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-16-8-5-6-12-18(16)14-24-15-19(22-23-24)20(25)21-13-7-11-17-9-3-2-4-10-17/h2-6,8-10,12,15H,7,11,13-14H2,1H3,(H,21,25)
• InChIKey: NIZKCWUGQPWPSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.175994
• LogD (pH = 7.4): 4.175976
• Log P: 4.1759944
• 摩尔折射率: 110.5439 cm^3
• 极化性: 37.340042 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7