3-(4-chlorophenyl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 582028
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1(c(nnc1)CCNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCCc1nncn1C
• InChI: InChI=1S/C20H21ClN4O/c1-25-14-23-24-19(25)11-12-22-20(26)13-18(15-5-3-2-4-6-15)16-7-9-17(21)10-8-16/h2-10,14,18H,11-13H2,1H3,(H,22,26)
• InChIKey: UCTDEAFXGDJZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(4-chlorophenyl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.917198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6764
• LogD (pH = 7.4): 2.6765685
• Log P: 2.6765707
• 摩尔折射率: 104.8406 cm^3
• 极化性: 39.48647 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7