2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-fluoropyrimidine

• ChemBase编号: 626373
• 分子式: C17H25FN6
• 平均质量: 332.4190032
• 单一同位素质量: 332.21247305
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C17H25FN6/c1-12(2)24-14(4)16(13(3)21-24)11-22-5-7-23(8-6-22)17-19-9-15(18)10-20-17/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: MBQLRGYFJZDICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-fluoropyrimidine
• IUPAC传统名: 5-fluoro-2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-fluoro-2-{4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5388353
• LogD (pH = 7.4): 1.9269725
• Log P: 2.0830345
• 摩尔折射率: 105.788 cm^3
• 极化性: 34.731728 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.17
• LOG S: -1.61
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4