3-(3-chlorophenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 567903
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1nc([nH]c1CCNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C20H21ClN4O/c1-14-23-19(25-24-14)10-11-22-20(26)13-18(15-6-3-2-4-7-15)16-8-5-9-17(21)12-16/h2-9,12,18H,10-11,13H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: PJOMZVOLKSHZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 10.656177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5749989
• LogD (pH = 7.4): 2.5757353
• Log P: 2.5759592
• 摩尔折射率: 104.3846 cm^3
• 极化性: 39.490112 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7