2-{1-cyclopentyl-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 367597
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C18H32N4O/c1-3-21-13-16(15(2)19-21)12-20-9-10-22(17-6-4-5-7-17)18(14-20)8-11-23/h13,17-18,23H,3-12,14H2,1-2H3
• InChIKey: DUIOVZJXLWZXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(1-ethyl-3-methyl-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): -1.7908639
• LogD (pH = 7.4): -0.25103095
• Log P: 1.462127
• 摩尔折射率: 106.1354 cm^3
• 极化性: 36.810467 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: 2.24
• LOG S: -1.77
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5