1-methyl-3-propyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 398034
• 分子式: C25H25F3N6O
• 平均质量: 482.5008096
• 单一同位素质量: 482.20419411
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2)C
• InChI: InChI=1S/C25H25F3N6O/c1-3-7-18-13-21(34(2)33-18)24(35)30-15-22-31-20-11-5-4-10-19(20)23(32-22)29-14-16-8-6-9-17(12-16)25(26,27)28/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: SFCKKZMYZCLYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.165393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.905147
• LogD (pH = 7.4): 4.915499
• Log P: 4.9156327
• 摩尔折射率: 140.5928 cm^3
• 极化性: 47.87375 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.91
• LOG S: -9.03
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6