(R)-cyclohexyl[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase编号: 328842
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nc(nn1c1cc(ncc1)C)C(C)C)[C@@H](C1CCCCC1)O
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1[C@@H](C1CCCCC1)O)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-12(2)17-20-18(16(23)14-7-5-4-6-8-14)22(21-17)15-9-10-19-13(3)11-15/h9-12,14,16,23H,4-8H2,1-3H3/t16-/m1/s1
• InChIKey: HLGSYLGMSVJKEQ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (R)-cyclohexyl[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC传统名: (R)-cyclohexyl[5-isopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methanol
• 别名: (R)-cyclohexyl[3-isopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.151337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1012251
• LogD (pH = 7.4): 2.9336512
• Log P: 3.5837672
• 摩尔折射率: 91.4874 cm^3
• 极化性: 35.60985 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4