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

• ChemBase编号: 494687
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)CN1C(=O)CCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1cccc(c1)F)CN1CCCC1=O
• InChI: InChI=1S/C22H23FN4O3/c1-14(2)30-18-9-4-8-17-21(18)22(24-19(28)13-26-11-5-10-20(26)29)25-27(17)16-7-3-6-15(23)12-16/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,24,25,28)
• InChIKey: MXPFURFWGWYFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-4-isopropoxyindazol-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(3-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.077355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0139174
• LogD (pH = 7.4): 3.0138328
• Log P: 3.0139196
• 摩尔折射率: 112.3664 cm^3
• 极化性: 43.498432 Å^3
• 极化表面积: 76.46 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: 3.23
• LOG S: -4.95
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6