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

• ChemBase编号: 342366
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H34N4O/c1-4-23-16(3)19(15(2)20-23)14-21-10-11-22(17-7-5-6-8-17)18(13-21)9-12-24/h17-18,24H,4-14H2,1-3H3
• InChIKey: AJHMBCOWFXCJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(1-ethyl-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): -1.6014199
• LogD (pH = 7.4): -0.07197462
• Log P: 1.6616883
• 摩尔折射率: 111.2851 cm^3
• 极化性: 38.573944 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: 2.46
• LOG S: -2.08
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5