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

• ChemBase编号: 482019
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(c(n[nH]1)CC)C)CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)CN1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C17H30N4O/c1-3-14-13(2)15(19-18-14)12-20-8-10-21(11-9-20)16-6-4-5-7-17(16)22/h16-17,22H,3-12H2,1-2H3,(H,18,19)/t16-,17-/m0/s1
• InChIKey: ZDABDQVLUWTORO-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.572582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0183127
• LogD (pH = 7.4): 0.6653594
• Log P: 2.0556417
• 摩尔折射率: 90.851 cm^3
• 极化性: 34.971905 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 2.17
• LOG S: -1.8
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3