2-{5-cyclopropyl-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 659568
• 分子式: C28H27FN6O2
• 平均质量: 498.5513832
• 单一同位素质量: 498.21795235
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H27FN6O2/c1-37-23-4-2-3-20(17-23)25-11-12-30-28(32-25)35-26(19-5-6-19)24(18-31-35)27(36)34-15-13-33(14-16-34)22-9-7-21(29)8-10-22/h2-4,7-12,17-19H,5-6,13-16H2,1H3
• InChIKey: DRPXFSJWJHEJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4910655
• LogD (pH = 7.4): 4.4919972
• Log P: 4.492009
• 摩尔折射率: 140.2373 cm^3
• 极化性: 53.005714 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: 3.62
• LOG S: -7.66
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5