2-{[4-(5-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase编号: 764214
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n[nH]c2c1cc(cc2)C)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2c(n1)[nH]cc2)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C17H17N5O/c1-10-2-3-14-13(8-10)16(22-21-14)12-9-15(18-6-7-23)20-17-11(12)4-5-19-17/h2-5,8-9,23H,6-7H2,1H3,(H,21,22)(H2,18,19,20)
• InChIKey: DMBDDWFURZXYHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560822
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.3954477
• LogD (pH = 7.4): 2.4674845
• Log P: 2.4684901
• 摩尔折射率: 91.5603 cm^3
• 极化性: 36.50316 Å^3
• 极化表面积: 89.62 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: 4
• Log P: 2.64
• LOG S: -4.81
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4