2-[(dimethylcarbamoyl)amino]-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 793048
• 分子式: C21H24FN5O3
• 平均质量: 413.4453632
• 单一同位素质量: 413.18631787
• SMILES: n1n(c2c(c1NC(=O)CNC(=O)N(C)C)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)CNC(=O)N(C)C
• InChI: InChI=1S/C21H24FN5O3/c1-13(2)30-17-7-5-6-16-19(17)20(24-18(28)12-23-21(29)26(3)4)25-27(16)15-10-8-14(22)9-11-15/h5-11,13H,12H2,1-4H3,(H,23,29)(H,24,25,28)
• InChIKey: JHGVPSCHJRNYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.079745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6770449
• LogD (pH = 7.4): 2.676961
• Log P: 2.677047
• 摩尔折射率: 113.0445 cm^3
• 极化性: 43.524822 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 3.43
• LOG S: -5.14
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6