5-methyl-N-[2-(pyridin-4-yl)ethyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 633763
• 分子式: C23H19F3N6O
• 平均质量: 452.4317696
• 单一同位素质量: 452.15724392
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C)c1nc(c2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1C(F)(F)F)NCCc1ccncc1
• InChI: InChI=1S/C23H19F3N6O/c1-15-18(21(33)28-12-8-16-6-10-27-11-7-16)14-30-32(15)22-29-13-9-20(31-22)17-4-2-3-5-19(17)23(24,25)26/h2-7,9-11,13-14H,8,12H2,1H3,(H,28,33)
• InChIKey: UMDDDSYZJAPEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(pyridin-4-yl)ethyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(pyridin-4-yl)ethyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(4-pyridinyl)ethyl]-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6782997
• LogD (pH = 7.4): 3.7928672
• Log P: 3.7946038
• 摩尔折射率: 118.1034 cm^3
• 极化性: 43.878326 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: 3.08
• LOG S: -6.63
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6