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

• ChemBase编号: 655975
• 分子式: C19H13F3N6O2
• 平均质量: 414.3407296
• 单一同位素质量: 414.10520835
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)c1nnccc1
• Canonical SMILES: O=C(c1cccnn1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C19H13F3N6O2/c20-19(21,22)11-28-14-6-1-7-15(30-12-4-2-8-23-10-12)16(14)17(27-28)25-18(29)13-5-3-9-24-26-13/h1-10H,11H2,(H,25,27,29)
• InChIKey: UFZUIMONTPWBMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.260425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4856243
• LogD (pH = 7.4): 2.5312464
• Log P: 2.532445
• 摩尔折射率: 114.0045 cm^3
• 极化性: 37.78988 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.67
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6