4-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}butan-1-ol

• ChemBase编号: 452432
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC1)CCCCO
• Canonical SMILES: OCCCCN1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H30N4O2/c1-14(2)12-15-13-16(19(3)18-15)17(23)21-9-7-20(8-10-21)6-4-5-11-22/h13-14,22H,4-12H2,1-3H3
• InChIKey: QMPZMVUKWRVBAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6481532
• LogD (pH = 7.4): 0.7541065
• Log P: 0.9169332
• 摩尔折射率: 103.9311 cm^3
• 极化性: 35.181335 Å^3
• 极化表面积: 61.6 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: 1
• Log P: -0.14
• LOG S: -2.74
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7