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

• ChemBase编号: 474086
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)[C@H]2CCCC[C@@H]2O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H29N5O/c1-13-12-18(24-19(20-13)14(2)15(3)21-24)23-10-8-22(9-11-23)16-6-4-5-7-17(16)25/h12,16-17,25H,4-11H2,1-3H3/t16-,17-/m0/s1
• InChIKey: UQRHGNZRMHKRIM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)cyclohexan-1-ol
• 别名: (1S*,2S*)-2-[4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]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): -0.5472672
• LogD (pH = 7.4): 1.2227598
• Log P: 2.1979556
• 摩尔折射率: 110.1055 cm^3
• 极化性: 37.91202 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.74
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2