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

• ChemBase编号: 385343
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H17ClN4O2/c19-14-8-6-13(7-9-14)15(12-4-2-1-3-5-12)10-17(24)20-11-16-21-18(25)23-22-16/h1-9,15H,10-11H2,(H,20,24)(H2,21,22,23,25)
• InChIKey: KEHSGVMDTGBKPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413788
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.638145
• LogD (pH = 7.4): 2.601629
• Log P: 2.6386347
• 摩尔折射率: 94.7404 cm^3
• 极化性: 36.40701 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6