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

• ChemBase编号: 511341
• 分子式: C24H23F3N6O
• 平均质量: 468.4742296
• 单一同位素质量: 468.18854405
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2)C
• InChI: InChI=1S/C24H23F3N6O/c1-3-33-20(11-15(2)32-33)23(34)29-14-21-30-19-10-5-4-9-18(19)22(31-21)28-13-16-7-6-8-17(12-16)24(25,26)27/h4-12H,3,13-14H2,1-2H3,(H,29,34)(H,28,30,31)
• InChIKey: XAICIQWTRMMEOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1622095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1856875
• LogD (pH = 7.4): 4.1960735
• Log P: 4.1962075
• 摩尔折射率: 136.1135 cm^3
• 极化性: 46.0434 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.38
• LOG S: -8.54
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6