(1S,2S)-2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)cyclohexan-1-ol

• ChemBase编号: 396133
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)[C@H]2CCCC[C@@H]2O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H31N5O/c1-4-16-13-19(25-20(21-16)14(2)15(3)22-25)24-11-9-23(10-12-24)17-7-5-6-8-18(17)26/h13,17-18,26H,4-12H2,1-3H3/t17-,18-/m0/s1
• InChIKey: JFUNCKKAHITYHV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)cyclohexan-1-ol
• 别名: (1S*,2S*)-2-[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15702596
• LogD (pH = 7.4): 1.9273539
• Log P: 2.8984916
• 摩尔折射率: 114.7324 cm^3
• 极化性: 39.75211 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.29
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3