2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-[2-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 750108
• 分子式: C23H23F3N6O
• 平均质量: 456.4635296
• 单一同位素质量: 456.18854405
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H23F3N6O/c1-30-10-12-31(13-11-30)21(33)17-14-28-32(20(17)15-6-7-15)22-27-9-8-19(29-22)16-4-2-3-5-18(16)23(24,25)26/h2-5,8-9,14-15H,6-7,10-13H2,1H3
• InChIKey: IYQVNPHYKGKUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-[2-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-4-[2-(trifluoromethyl)phenyl]pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-[2-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.256025
• LogD (pH = 7.4): 3.4123359
• Log P: 3.4937067
• 摩尔折射率: 119.0329 cm^3
• 极化性: 44.47028 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4