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

• ChemBase编号: 409834
• 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)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C19H13F3N6O2/c20-19(21,22)11-28-14-4-1-5-15(30-12-3-2-6-23-9-12)16(14)17(27-28)26-18(29)13-10-24-7-8-25-13/h1-10H,11H2,(H,26,27,29)
• InChIKey: RWXPUZRXMSEGGJ-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrazine-2-carboxamide
• 别名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.212626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2477217
• LogD (pH = 7.4): 2.2932777
• Log P: 2.2945426
• 摩尔折射率: 111.9843 cm^3
• 极化性: 37.782307 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: 3.44
• LOG S: -5.16
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6