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

• ChemBase编号: 413612
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2cc([nH]n2)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)c2n[nH]c(c2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N5O2/c24-8-7-19-16-9-14(13-5-6-20-18(13)21-16)11-1-3-12(4-2-11)15-10-17(25)23-22-15/h1-6,9-10,24H,7-8H2,(H2,19,20,21)(H2,22,23,25)
• InChIKey: SJEZGJYYOAVRQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.7694373
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 1.0200377
• LogD (pH = 7.4): 0.76929975
• Log P: 0.99859726
• 摩尔折射率: 96.5618 cm^3
• 极化性: 38.753933 Å^3
• 极化表面积: 109.85 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: 5
• Log P: 2.26
• LOG S: -3.58
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 5