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

• ChemBase编号: 745980
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C19H34N4O/c1-15(2)11-16-12-17(21-20-16)13-22-8-9-23(18-5-3-4-6-18)19(14-22)7-10-24/h12,15,18-19,24H,3-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: YBEVSDHXZXWZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8111014
• LogD (pH = 7.4): 0.7866038
• Log P: 2.3854163
• 摩尔折射率: 99.8804 cm^3
• 极化性: 38.73663 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -2.05
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6