(1s,4s)-4-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol

• ChemBase编号: 474941
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(nc(nc1[C@@H]1CC[C@@H](CC1)O)C(C)C)c1c2ncccc2ccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)c1nc(nn1c1cccc2c1nccc2)C(C)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)19-22-20(15-8-10-16(25)11-9-15)24(23-19)17-7-3-5-14-6-4-12-21-18(14)17/h3-7,12-13,15-16,25H,8-11H2,1-2H3/t15-,16+
• InChIKey: YZABPAFETUTNIW-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[5-isopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
• 别名: cis-4-(3-isopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.259762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0146966
• LogD (pH = 7.4): 4.017113
• Log P: 4.017144
• 摩尔折射率: 98.6533 cm^3
• 极化性: 39.47652 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.34
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3