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

• ChemBase编号: 437453
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClN4O2/c1-9(13-17-14(21)19-18-13)16-12(20)4-2-3-10-5-7-11(15)8-6-10/h5-9H,2-4H2,1H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: IAFUBWBUHNUQAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.22
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 3
• LogD (pH = 5.5): 2.2306185
• LogD (pH = 7.4): 2.1915283
• Log P: 2.2311444
• 摩尔折射率: 79.1917 cm^3
• 极化性: 30.538 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
• Acid pKa: 8.382627
• 质子受体: 3