1-(2-{1-cyclohexyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 313324
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nn(c(n1)CCn1c(=O)cccc1)C1CCCCC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nc(n(n1)C1CCCCC1)CCn1ccccc1=O)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-20-13-7-8-15-25(20)16-14-19-23-22(21(28)17-9-3-1-4-10-17)24-26(19)18-11-5-2-6-12-18/h1,3-4,7-10,13,15,18,21,28H,2,5-6,11-12,14,16H2
• InChIKey: VWGPXULRFOCJGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.379385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5460203
• LogD (pH = 7.4): 3.5460222
• Log P: 3.5460267
• 摩尔折射率: 121.3572 cm^3
• 极化性: 41.42706 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6