3,5-difluoro-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyridine-2-carboxamide

• ChemBase编号: 653645
• 分子式: C18H15F5N4O2
• 平均质量: 414.329316
• 单一同位素质量: 414.11151684
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1ncc(cc1F)F)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1ncc(cc1F)F)CC(F)(F)F)C
• InChI: InChI=1S/C18H15F5N4O2/c1-9(2)29-11-3-4-12-14(6-11)27(8-18(21,22)23)26-16(12)25-17(28)15-13(20)5-10(19)7-24-15/h3-7,9H,8H2,1-2H3,(H,25,26,28)
• InChIKey: LRLNLRCHVQPPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.745466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.130691
• LogD (pH = 7.4): 4.1288576
• Log P: 4.130716
• 摩尔折射率: 106.1207 cm^3
• 极化性: 35.011658 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: 3.57
• LOG S: -5.27
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6