2-[1-(2-methylpropyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 393410
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(C(=O)N2CC(N(CC2)CC(C)C)CCO)[nH]nc(c1)CCC
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)c1[nH]nc(c1)CCC
• InChI: InChI=1S/C17H30N4O2/c1-4-5-14-10-16(19-18-14)17(23)21-8-7-20(11-13(2)3)15(12-21)6-9-22/h10,13,15,22H,4-9,11-12H2,1-3H3,(H,18,19)
• InChIKey: PTYVLUWDGLFZKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.771104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97683394
• LogD (pH = 7.4): 0.75052416
• Log P: 1.1999867
• 摩尔折射率: 92.9363 cm^3
• 极化性: 35.260914 Å^3
• 极化表面积: 72.46 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: 2.4
• LOG S: -3.6
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7