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

• ChemBase编号: 647982
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H36N4O/c1-15(2)24-17(4)20(16(3)21-24)14-22-10-11-23(18-7-5-6-8-18)19(13-22)9-12-25/h15,18-19,25H,5-14H2,1-4H3
• InChIKey: OKKQBNDJKAPJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1833345
• LogD (pH = 7.4): 0.3477313
• Log P: 2.0782633
• 摩尔折射率: 115.7039 cm^3
• 极化性: 40.41691 Å^3
• 极化表面积: 44.53 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: 2.77
• LOG S: -2.56
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5