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

• ChemBase编号: 491117
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-16-19(15-26(24-16)11-12-27)14-25-9-7-18(8-10-25)21-20(13-22-23-21)17-5-3-2-4-6-17/h2-6,13,15,18,27H,7-12,14H2,1H3,(H,22,23)
• InChIKey: DIEYJAIBVJNLEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.29

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.410292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1102666
• LogD (pH = 7.4): 0.61973095
• Log P: 1.8484168
• 摩尔折射率: 119.9516 cm^3
• 极化性: 42.249466 Å^3
• 极化表面积: 69.97 Å^2