3-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 598814
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1c1ccc([nH]c1=O)C)C1CC1
• InChI: InChI=1S/C17H15ClN4O/c1-10-2-9-14(17(23)19-10)16-20-15(11-3-4-11)21-22(16)13-7-5-12(18)6-8-13/h2,5-9,11H,3-4H2,1H3,(H,19,23)
• InChIKey: FOIQDUCQYDXESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-6-methyl-1H-pyridin-2-one
• 别名: 3-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.304278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6834037
• LogD (pH = 7.4): 3.6833553
• Log P: 3.6834047
• 摩尔折射率: 92.1579 cm^3
• 极化性: 34.214447 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3