3-ethyl-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 546775
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OC(C)C)NC(=O)c1n(nc(c1)CC)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H24FN5O2/c1-5-16-13-19(28(4)26-16)23(30)25-22-21-18(7-6-8-20(21)31-14(2)3)29(27-22)17-11-9-15(24)10-12-17/h6-14H,5H2,1-4H3,(H,25,27,30)
• InChIKey: SQDIFRCDSGRVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: 3-ethyl-N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.328602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7024083
• LogD (pH = 7.4): 4.70246
• Log P: 4.7024655
• 摩尔折射率: 130.4407 cm^3
• 极化性: 45.552975 Å^3
• 极化表面积: 73.97 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: 3.99
• LOG S: -5.68
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6