3-(4-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-pyrazol-5-ol

• ChemBase编号: 448278
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2cc([nH]n2)O)cc1)NCc1ccncc1
• Canonical SMILES: Oc1[nH]nc(c1)c1ccc(cc1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H18N6O/c29-21-12-19(27-28-21)16-3-1-15(2-4-16)18-11-20(26-22-17(18)7-10-24-22)25-13-14-5-8-23-9-6-14/h1-12H,13H2,(H2,24,25,26)(H2,27,28,29)
• InChIKey: PXMFQJHCPMLNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-pyrazol-5-ol
• IUPAC传统名: 5-(4-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-2H-pyrazol-3-ol
• 别名: 3-(4-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1H-pyrazol-5-ol

理论计算性质

JChem

• Acid pKa: 4.971356
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.2224376
• LogD (pH = 7.4): 1.9671823
• Log P: 2.1761596
• 摩尔折射率: 112.7252 cm^3
• 极化性: 45.026638 Å^3
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 3.08
• LOG S: -3.32
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5