2-(3,5-dimethyl-4-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 481016
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCC(CC1)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C16H26N6O/c1-11-15(12(2)22(20-11)8-9-23)10-21-6-4-14(5-7-21)16-17-13(3)18-19-16/h14,23H,4-10H2,1-3H3,(H,17,18,19)
• InChIKey: XGSYSLYHQCXZKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.646531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3367968
• LogD (pH = 7.4): -0.5505599
• Log P: 0.5156334
• 摩尔折射率: 103.2604 cm^3
• 极化性: 33.945652 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -1.65
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5