N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyridine-4-carboxamide

• ChemBase编号: 324845
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1ccncc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1ccncc1)CC(F)(F)F)C
• InChI: InChI=1S/C18H17F3N4O2/c1-11(2)27-13-3-4-14-15(9-13)25(10-18(19,20)21)24-16(14)23-17(26)12-5-7-22-8-6-12/h3-9,11H,10H2,1-2H3,(H,23,24,26)
• InChIKey: SAPVPHPQGXPROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyridine-4-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.399355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.459246
• LogD (pH = 7.4): 3.4594548
• Log P: 3.4594617
• 摩尔折射率: 106.0599 cm^3
• 极化性: 35.384727 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.52
• LOG S: -4.96
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6