N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 340840
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OC(C)C)NC(=O)c1cc(=O)n(cc1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1ccn(c(=O)c1)C)nn2c1ccc(cc1)F)C
• InChI: InChI=1S/C23H21FN4O3/c1-14(2)31-19-6-4-5-18-21(19)22(26-28(18)17-9-7-16(24)8-10-17)25-23(30)15-11-12-27(3)20(29)13-15/h4-14H,1-3H3,(H,25,26,30)
• InChIKey: DAGZCLLOTKUKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.21485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5674593
• LogD (pH = 7.4): 3.567398
• Log P: 3.5674613
• 摩尔折射率: 118.0684 cm^3
• 极化性: 44.8497 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.25
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5