2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-[2-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 591055
• 分子式: C25H27F3N6O
• 平均质量: 484.5166896
• 单一同位素质量: 484.21984417
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C25H27F3N6O/c1-16(2)32-11-13-33(14-12-32)23(35)19-15-30-34(22(19)17-7-8-17)24-29-10-9-21(31-24)18-5-3-4-6-20(18)25(26,27)28/h3-6,9-10,15-17H,7-8,11-14H2,1-2H3
• InChIKey: BOIAQEIXDGJWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-[2-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]-4-[2-(trifluoromethyl)phenyl]pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-isopropyl-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): 2.5145228
• LogD (pH = 7.4): 4.033621
• Log P: 4.26709
• 摩尔折射率: 128.2003 cm^3
• 极化性: 48.12948 Å^3
• 极化表面积: 67.15 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: 4.39
• LOG S: -5.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4