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

• ChemBase编号: 410064
• 分子式: C19H18F3N5O2
• 平均质量: 405.3737296
• 单一同位素质量: 405.1412595
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C19H18F3N5O2/c20-19(21,22)12-27-14-6-3-7-15(29-13-5-4-8-23-11-13)16(14)17(25-27)24-18(28)26-9-1-2-10-26/h3-8,11H,1-2,9-10,12H2,(H,24,25,28)
• InChIKey: HVYWCZIJTYSZBS-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]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrrolidine-1-carboxamide
• 别名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.052702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.962653
• LogD (pH = 7.4): 3.008745
• Log P: 3.0094666
• 摩尔折射率: 112.0107 cm^3
• 极化性: 37.742893 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5