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

• ChemBase编号: 394415
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: n1n(c2c(c1NC(=O)CNC)c(Oc1cnccc1)ccc2)c1ccc(cc1)F
• Canonical SMILES: CNCC(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)c1ccc(cc1)F
• InChI: InChI=1S/C21H18FN5O2/c1-23-13-19(28)25-21-20-17(27(26-21)15-9-7-14(22)8-10-15)5-2-6-18(20)29-16-4-3-11-24-12-16/h2-12,23H,13H2,1H3,(H,25,26,28)
• InChIKey: DDBCYWCQKGNZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-(methylamino)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)indazol-3-yl]-2-(methylamino)acetamide
• 别名: N~1~-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 11.08441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.109815925
• LogD (pH = 7.4): 1.8683549
• Log P: 2.8438773
• 摩尔折射率: 108.3585 cm^3
• 极化性: 42.24068 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6