2-(5-{1-[cyclohexyl(methyl)amino]ethyl}-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 554844
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(nc(nn1CCO)c1ccncc1)C(N(C1CCCCC1)C)C
• Canonical SMILES: OCCn1nc(nc1C(N(C1CCCCC1)C)C)c1ccncc1
• InChI: InChI=1S/C18H27N5O/c1-14(22(2)16-6-4-3-5-7-16)18-20-17(21-23(18)12-13-24)15-8-10-19-11-9-15/h8-11,14,16,24H,3-7,12-13H2,1-2H3
• InChIKey: KUMQISDHIYILNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[cyclohexyl(methyl)amino]ethyl}-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{1-[cyclohexyl(methyl)amino]ethyl}-3-(pyridin-4-yl)-1,2,4-triazol-1-yl)ethanol
• 别名: 2-(5-{1-[cyclohexyl(methyl)amino]ethyl}-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.384683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2936843
• LogD (pH = 7.4): 1.4991597
• Log P: 2.4221475
• 摩尔折射率: 117.0598 cm^3
• 极化性: 37.224964 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.34
• LOG S: -2.59
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6