5-cyclopropyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 462337
• 分子式: C22H22F3N5O2
• 平均质量: 445.4375896
• 单一同位素质量: 445.17255963
• SMILES: n1(c(c(C(=O)NC(CO)(C)C)cn1)C1CC1)c1nc(c2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: OCC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)(C)C
• InChI: InChI=1S/C22H22F3N5O2/c1-21(2,12-31)29-19(32)15-11-27-30(18(15)13-7-8-13)20-26-10-9-17(28-20)14-5-3-4-6-16(14)22(23,24)25/h3-6,9-11,13,31H,7-8,12H2,1-2H3,(H,29,32)
• InChIKey: OMDULFWICHGEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2-hydroxy-1,1-dimethylethyl)-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.653202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.429954
• LogD (pH = 7.4): 3.4299605
• Log P: 3.4299607
• 摩尔折射率: 113.4354 cm^3
• 极化性: 42.495537 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -5.99
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6