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

• ChemBase编号: 829500
• 分子式: C22H16F4N6O
• 平均质量: 456.3956528
• 单一同位素质量: 456.13217204
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C22H16F4N6O/c1-13-16(20(33)31-19(22(24,25)26)14-5-4-9-27-11-14)12-29-32(13)21-28-10-8-18(30-21)15-6-2-3-7-17(15)23/h2-12,19H,1H3,(H,31,33)
• InChIKey: VPLWLJHUULIPEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7245977
• LogD (pH = 7.4): 3.78482
• Log P: 3.7856593
• 摩尔折射率: 112.7114 cm^3
• 极化性: 41.830162 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 3.28
• LOG S: -6.51
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5