6-oxo-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 843285
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1c[nH]c(=O)cc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1ccc(=O)[nH]c1)CC(F)(F)F)C
• InChI: InChI=1S/C18H17F3N4O3/c1-10(2)28-12-4-5-13-14(7-12)25(9-18(19,20)21)24-16(13)23-17(27)11-3-6-15(26)22-8-11/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: LSIICOLRQNPFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.890283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.498218
• LogD (pH = 7.4): 2.4980934
• Log P: 2.4982212
• 摩尔折射率: 108.9471 cm^3
• 极化性: 35.98803 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.36
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6