(1S,2S)-2-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase编号: 484612
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O)CC(C)C
• InChI: InChI=1S/C20H34N4O2/c1-4-24-18(14-16(21-24)13-15(2)3)20(26)23-11-9-22(10-12-23)17-7-5-6-8-19(17)25/h14-15,17,19,25H,4-13H2,1-3H3/t17-,19-/m0/s1
• InChIKey: KZDFDAUUWSYIBP-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-{4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.079568684
• LogD (pH = 7.4): 1.7331723
• Log P: 2.1108878
• 摩尔折射率: 115.2531 cm^3
• 极化性: 39.97319 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.79
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5