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

• ChemBase编号: 507629
• 分子式: C24H23F3N6O
• 平均质量: 468.4742296
• 单一同位素质量: 468.18854405
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CCn1nccc1C)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CCn1nccc1C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C24H23F3N6O/c1-16-9-11-30-33(16)12-10-22(34)28-15-21-31-20-8-3-2-7-19(20)23(32-21)29-14-17-5-4-6-18(13-17)24(25,26)27/h2-9,11,13H,10,12,14-15H2,1H3,(H,28,34)(H,29,31,32)
• InChIKey: JBUOJGIHZJQNCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.061167
• LogD (pH = 7.4): 4.0718293
• Log P: 4.0719676
• 摩尔折射率: 135.5734 cm^3
• 极化性: 46.322605 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: 3.76
• LOG S: -7.59
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8