N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 388915
• 分子式: C18H16F3N7O2
• 平均质量: 419.3605496
• 单一同位素质量: 419.13175745
• SMILES: c1(nc2n(n1)cccn2)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1nn2c(n1)nccc2)CC(F)(F)F)C
• InChI: InChI=1S/C18H16F3N7O2/c1-10(2)30-11-4-5-12-13(8-11)28(9-18(19,20)21)25-14(12)23-16(29)15-24-17-22-6-3-7-27(17)26-15/h3-8,10H,9H2,1-2H3,(H,23,25,29)
• InChIKey: ARBVIAGFRMCPJS-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]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Log P: 3.7239654
• 摩尔折射率: 125.4246 cm^3
• 极化性: 37.61572 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.770807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7239416
• LogD (pH = 7.4): 3.7221842

Provided by Chembridge

• Log P: 2.92
• LOG S: -5.86
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1