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

• ChemBase编号: 777171
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCCc1ccccc1
• InChI: InChI=1S/C19H19ClN4O/c20-17-11-5-4-10-16(17)13-24-14-18(22-23-24)19(25)21-12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,14H,6,9,12-13H2,(H,21,25)
• InChIKey: GDPWEXUIESHTHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2666173
• LogD (pH = 7.4): 4.266599
• Log P: 4.2666173
• 摩尔折射率: 110.3075 cm^3
• 极化性: 37.44552 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: 3.68
• LOG S: -5.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7