2-{5-cyclopropyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine

• ChemBase编号: 698312
• 分子式: C28H27FN6O2
• 平均质量: 498.5513832
• 单一同位素质量: 498.21795235
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C28H27FN6O2/c1-37-21-10-8-20(9-11-21)33-14-16-34(17-15-33)27(36)23-18-31-35(26(23)19-6-7-19)28-30-13-12-25(32-28)22-4-2-3-5-24(22)29/h2-5,8-13,18-19H,6-7,14-17H2,1H3
• InChIKey: YGHUHVIFGJRCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(2-fluorophenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.478836
• LogD (pH = 7.4): 4.491841
• Log P: 4.492009
• 摩尔折射率: 140.2373 cm^3
• 极化性: 53.01091 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -6.61
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5