(R)-cyclohexyl({1-[2-(1H-imidazol-5-yl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl})methanol

• ChemBase编号: 385413
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(n(nc1c1ccncc1)CCc1[nH]cnc1)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](c1nc(nn1CCc1cnc[nH]1)c1ccncc1)C1CCCCC1
• InChI: InChI=1S/C19H24N6O/c26-17(14-4-2-1-3-5-14)19-23-18(15-6-9-20-10-7-15)24-25(19)11-8-16-12-21-13-22-16/h6-7,9-10,12-14,17,26H,1-5,8,11H2,(H,21,22)/t17-/m1/s1
• InChIKey: MUGYYHYJQUIBRE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (R)-cyclohexyl({1-[2-(1H-imidazol-5-yl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl})methanol
• IUPAC传统名: (R)-cyclohexyl({2-[2-(3H-imidazol-4-yl)ethyl]-5-(pyridin-4-yl)-1,2,4-triazol-3-yl})methanol
• 别名: (R)-cyclohexyl{1-[2-(1H-imidazol-5-yl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.986092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1737518
• LogD (pH = 7.4): 1.7002895
• Log P: 1.8779061
• 摩尔折射率: 121.3332 cm^3
• 极化性: 38.34521 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6