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

• ChemBase编号: 616977
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c1(n(nc(n1)C1CC1)c1cc(Cl)ccc1)Cn1c(=O)cccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1Cn1ccccc1=O)C1CC1
• InChI: InChI=1S/C17H15ClN4O/c18-13-4-3-5-14(10-13)22-15(19-17(20-22)12-7-8-12)11-21-9-2-1-6-16(21)23/h1-6,9-10,12H,7-8,11H2
• InChIKey: IXHXZABWHOYSKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4914997
• LogD (pH = 7.4): 3.491601
• Log P: 3.4916024
• 摩尔折射率: 91.2458 cm^3
• 极化性: 34.15174 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.44
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4