2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 750813
• 分子式: C19H19F3N4O3
• 平均质量: 408.3743696
• 单一同位素质量: 408.14092515
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)C(=O)c1n(ccc1)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)C(=O)c1cccn1C)CC(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4O3/c1-11(2)29-12-6-7-13-15(9-12)26(10-19(20,21)22)24-17(13)23-18(28)16(27)14-5-4-8-25(14)3/h4-9,11H,10H2,1-3H3,(H,23,24,28)
• InChIKey: RMOBQOBLFKQHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.466524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7603483
• LogD (pH = 7.4): 3.7600002
• Log P: 3.760354
• 摩尔折射率: 112.6913 cm^3
• 极化性: 37.724342 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.89
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7