4-(5-fluoro-1-methyl-1H-indazol-3-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 432984
• 分子式: C21H17FN6
• 平均质量: 372.3982832
• 单一同位素质量: 372.14987279
• SMILES: c1(nn(c2c1cc(cc2)F)C)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: Fc1ccc2c(c1)c(nn2C)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H17FN6/c1-28-18-5-4-14(22)9-17(18)20(27-28)16-10-19(26-21-15(16)6-8-24-21)25-12-13-3-2-7-23-11-13/h2-11H,12H2,1H3,(H2,24,25,26)
• InChIKey: ZZDRVTAGTLDOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-1-methyl-1H-indazol-3-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-fluoro-1-methylindazol-3-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-fluoro-1-methyl-1H-indazol-3-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.8098755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2781827
• LogD (pH = 7.4): 3.4164104
• Log P: 3.4183493
• 摩尔折射率: 118.1149 cm^3
• 极化性: 42.349537 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.42
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4