5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 832845
• 分子式: C24H18F4N6O
• 平均质量: 482.4329328
• 单一同位素质量: 482.14782211
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C24H18F4N6O/c25-18-6-2-1-5-16(18)19-9-11-30-23(32-19)34-20(14-7-8-14)17(13-31-34)22(35)33-21(24(26,27)28)15-4-3-10-29-12-15/h1-6,9-14,21H,7-8H2,(H,33,35)
• InChIKey: YLZWIOAJYBUHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.380516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1483693
• LogD (pH = 7.4): 4.208589
• Log P: 4.209429
• 摩尔折射率: 119.9048 cm^3
• 极化性: 44.766388 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 3.43
• LOG S: -7.08
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6