2-(4-methyl-1H-pyrazol-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]propanamide

• ChemBase编号: 355018
• 分子式: C19H22F3N5O2
• 平均质量: 409.4054896
• 单一同位素质量: 409.17255963
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)C(n1ncc(c1)C)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)C(n1ncc(c1)C)C)CC(F)(F)F)C
• InChI: InChI=1S/C19H22F3N5O2/c1-11(2)29-14-5-6-15-16(7-14)27(10-19(20,21)22)25-17(15)24-18(28)13(4)26-9-12(3)8-23-26/h5-9,11,13H,10H2,1-4H3,(H,24,25,28)
• InChIKey: FYVIWCRIRHSLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]propanamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-(4-methylpyrazol-1-yl)propanamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.093651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0074816
• LogD (pH = 7.4): 4.0074954
• Log P: 4.0075803
• 摩尔折射率: 125.4837 cm^3
• 极化性: 38.580452 Å^3
• 极化表面积: 73.97 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: 4.14
• LOG S: -5.72
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7