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

• ChemBase编号: 665726
• 分子式: C22H19F3N6O
• 平均质量: 440.4210696
• 单一同位素质量: 440.15724392
• SMILES: c1(n(ncc1)C)C(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccnn1C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C22H19F3N6O/c1-31-18(9-10-28-31)21(32)27-13-19-29-17-8-3-2-7-16(17)20(30-19)26-12-14-5-4-6-15(11-14)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,32)(H,26,29,30)
• InChIKey: GGWGZRDLPVKLFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6352854
• LogD (pH = 7.4): 3.6455631
• Log P: 3.6456957
• 摩尔折射率: 126.7734 cm^3
• 极化性: 42.462044 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -7.61
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6