2-{[4-(2-fluoro-4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

• ChemBase编号: 365725
• 分子式: C15H12FN3O3
• 平均质量: 301.2724832
• 单一同位素质量: 301.08626948
• SMILES: c1(c2c(nc(c1)NCC(=O)O)[nH]cc2)c1c(cc(cc1)O)F
• Canonical SMILES: OC(=O)CNc1cc(c2ccc(cc2F)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H12FN3O3/c16-12-5-8(20)1-2-9(12)11-6-13(18-7-14(21)22)19-15-10(11)3-4-17-15/h1-6,20H,7H2,(H,21,22)(H2,17,18,19)
• InChIKey: WVCLUFBJENBCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluoro-4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• IUPAC传统名: {[4-(2-fluoro-4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• 别名: {[4-(2-fluoro-4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 4.018652
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.68810105
• LogD (pH = 7.4): -0.7322863
• Log P: 0.820754
• 摩尔折射率: 78.8656 cm^3
• 极化性: 30.527287 Å^3
• 极化表面积: 98.24 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: 4
• 质子供体: 4
• Log P: 2.35
• LOG S: -2.43
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4