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

• ChemBase编号: 611705
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2c(nn(c2)CCO)C)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-18(14-25(22-15)10-11-26)13-24-9-5-8-17(12-24)20-21-19(23-27-20)16-6-3-2-4-7-16/h2-4,6-7,14,17,26H,5,8-13H2,1H3
• InChIKey: IABZLAGCYQDFNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53343517
• LogD (pH = 7.4): 1.2213476
• Log P: 2.5044549
• 摩尔折射率: 126.498 cm^3
• 极化性: 39.865067 Å^3
• 极化表面积: 80.21 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.74
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6