1-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]piperidine-3-carboxamide

• ChemBase编号: 387916
• 分子式: C19H25F3N4O2
• 平均质量: 398.4226096
• 单一同位素质量: 398.19296072
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)C1CN(CCC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C19H25F3N4O2/c1-12(2)28-14-6-7-15-16(9-14)26(11-19(20,21)22)24-17(15)23-18(27)13-5-4-8-25(3)10-13/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,23,24,27)
• InChIKey: SABFEWJPCZQJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1-methylpiperidine-3-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.356608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28139144
• LogD (pH = 7.4): 1.8897614
• Log P: 3.465493
• 摩尔折射率: 113.1186 cm^3
• 极化性: 38.53109 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6