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

• ChemBase编号: 480095
• 分子式: C22H20F3N5O
• 平均质量: 427.4223096
• 单一同位素质量: 427.16199495
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C22H20F3N5O/c23-22(24,25)17-6-2-1-5-15(17)18-9-10-26-21(28-18)30-19(14-7-8-14)16(13-27-30)20(31)29-11-3-4-12-29/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2
• InChIKey: UAYJHSDJYFLOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]-4-[2-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-4-[2-(trifluoromethyl)phenyl]pyrimidine
• 别名: 2-[5-cyclopropyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-1-yl]-4-[2-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0523777
• LogD (pH = 7.4): 4.0523844
• Log P: 4.052385
• 摩尔折射率: 110.5238 cm^3
• 极化性: 41.11338 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4