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

• ChemBase编号: 490229
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)CCCC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C18H30N4O2/c1-3-8-22-14(2)15(13-19-22)18(24)21-11-9-20(10-12-21)16-6-4-5-7-17(16)23/h13,16-17,23H,3-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: ADAHLBHPAVVNPE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-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): -0.68980795
• LogD (pH = 7.4): 0.96688795
• Log P: 1.3494765
• 摩尔折射率: 106.6813 cm^3
• 极化性: 36.296608 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: 0.85
• LOG S: -2.37
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4