1-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 425640
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(ncn1)C1CCCCC1)Cn1c2c(c(=O)cc1)cccc2
• Canonical SMILES: O=c1ccn(c2c1cccc2)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C18H20N4O/c23-17-10-11-21(16-9-5-4-8-15(16)17)12-18-19-13-20-22(18)14-6-2-1-3-7-14/h4-5,8-11,13-14H,1-3,6-7,12H2
• InChIKey: WIEIWLRZOWFSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]quinolin-4-one
• 别名: 1-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.712168
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1233664
• LogD (pH = 7.4): 3.1241035
• Log P: 3.1241128
• 摩尔折射率: 102.2848 cm^3
• 极化性: 33.66902 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.81
• LOG S: -3.0
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3