(1S,2S)-2-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]cyclohexan-1-ol

• ChemBase编号: 586329
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C18H30N4O2/c1-3-6-14-13-16(20(2)19-14)18(24)22-11-9-21(10-12-22)15-7-4-5-8-17(15)23/h13,15,17,23H,3-12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: WWAOCBQWGIMZGA-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-[4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(1-methyl-3-propyl-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): -0.5656363
• LogD (pH = 7.4): 1.0885135
• Log P: 1.4670606
• 摩尔折射率: 105.9559 cm^3
• 极化性: 36.296227 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.15
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4