3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 831238
• 分子式: C18H21ClN6O2
• 平均质量: 388.85134
• 单一同位素质量: 388.14145162
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)CCc1nc(n[nH]1)Cl)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CCc1[nH]nc(n1)Cl)C
• InChI: InChI=1S/C18H21ClN6O2/c1-11(21-17(26)9-8-16-22-18(19)24-23-16)15-10-20-25(12(15)2)13-4-6-14(27-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H,21,26)(H,22,23,24)
• InChIKey: UVYAJCSXNOYGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.37556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1322198
• LogD (pH = 7.4): 2.0903265
• Log P: 2.132878
• 摩尔折射率: 105.477 cm^3
• 极化性: 39.659615 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.73
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7