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

• ChemBase编号: 726200
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(nc(n1)C)CC1CCCCC1)Cn1c(=O)cccc1
• Canonical SMILES: Cc1nn(c(n1)Cn1ccccc1=O)CC1CCCCC1
• InChI: InChI=1S/C16H22N4O/c1-13-17-15(12-19-10-6-5-9-16(19)21)20(18-13)11-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
• InChIKey: RTSLZDQVEQWHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(cyclohexylmethyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]methyl}pyridin-2-one
• 别名: 1-{[1-(cyclohexylmethyl)-3-methyl-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): 2.5744505
• LogD (pH = 7.4): 2.5748136
• Log P: 2.5748181
• 摩尔折射率: 95.3285 cm^3
• 极化性: 31.144176 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: 2.0
• LOG S: -3.0
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4