1-(6-fluoro-4-methylquinazolin-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 461259
• 分子式: C23H22FN7O
• 平均质量: 431.4654832
• 单一同位素质量: 431.18698658
• SMILES: c1(N2C(C(=O)NCc3ccc(n4ncnc4)cc3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C23H22FN7O/c1-15-19-11-17(24)6-9-20(19)29-23(28-15)30-10-2-3-21(30)22(32)26-12-16-4-7-18(8-5-16)31-14-25-13-27-31/h4-9,11,13-14,21H,2-3,10,12H2,1H3,(H,26,32)
• InChIKey: VHTHCXLWJPIUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.286776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1178694
• LogD (pH = 7.4): 3.122152
• Log P: 3.122207
• 摩尔折射率: 120.2212 cm^3
• 极化性: 45.91196 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.35
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5