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

• ChemBase编号: 570720
• 分子式: C17H16F3N5O2
• 平均质量: 379.3364496
• 单一同位素质量: 379.12560944
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)c1nnccc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cccnn1)nn2CC(F)(F)F)C
• InChI: InChI=1S/C17H16F3N5O2/c1-10(2)27-13-7-3-6-12-14(13)15(24-25(12)9-17(18,19)20)22-16(26)11-5-4-8-21-23-11/h3-8,10H,9H2,1-2H3,(H,22,24,26)
• InChIKey: NOJOSMNALQUIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.331494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.865533
• LogD (pH = 7.4): 2.8650591
• Log P: 2.865542
• 摩尔折射率: 105.5512 cm^3
• 极化性: 34.57175 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