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

• ChemBase编号: 388905
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc(n(n1)C1CCCCC1)Cn1c(=O)cccc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nc(n(n1)C1CCCCC1)Cn1ccccc1=O)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-19-13-7-8-14-24(19)15-18-22-21(20(27)16-9-3-1-4-10-16)23-25(18)17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,20,27H,2,5-6,11-12,15H2
• InChIKey: YSMHLGBMZVOYSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3552163
• LogD (pH = 7.4): 3.3552415
• Log P: 3.3552463
• 摩尔折射率: 116.6578 cm^3
• 极化性: 39.585384 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.09
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5