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

• ChemBase编号: 657311
• 分子式: C17H16F3N5O2
• 平均质量: 379.3364496
• 单一同位素质量: 379.12560944
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1nnccc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1cccnn1)CC(F)(F)F)C
• InChI: InChI=1S/C17H16F3N5O2/c1-10(2)27-11-5-6-12-14(8-11)25(9-17(18,19)20)24-15(12)22-16(26)13-4-3-7-21-23-13/h3-8,10H,9H2,1-2H3,(H,22,24,26)
• InChIKey: UYCYFBQXFQTRBR-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]pyridazine-3-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyridazine-3-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.865538
• LogD (pH = 7.4): 2.8654003
• Log P: 2.865542
• 摩尔折射率: 105.5512 cm^3
• 极化性: 34.56886 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6