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

• ChemBase编号: 817850
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cn(nc1C)C
• InChI: InChI=1S/C17H30N4O/c1-14-15(11-19(2)18-14)12-20-8-9-21(16-5-3-4-6-16)17(13-20)7-10-22/h11,16-17,22H,3-10,12-13H2,1-2H3
• InChIKey: XJBUTSBDXWMYDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(1,3-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): -2.1490214
• LogD (pH = 7.4): -0.61065245
• Log P: 1.105319
• 摩尔折射率: 101.3868 cm^3
• 极化性: 34.968082 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.41
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5