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

• ChemBase编号: 791351
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c2c3c(nc(c2)NCCO)[nH]cc3)c(nn(c1)CC)C
• Canonical SMILES: OCCNc1cc(c2cn(nc2C)CC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H19N5O/c1-3-20-9-13(10(2)19-20)12-8-14(16-6-7-21)18-15-11(12)4-5-17-15/h4-5,8-9,21H,3,6-7H2,1-2H3,(H2,16,17,18)
• InChIKey: MOLBNZCXMLAEEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.90267
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9178668
• LogD (pH = 7.4): 1.1580025
• Log P: 1.1621946
• 摩尔折射率: 95.1195 cm^3
• 极化性: 32.54449 Å^3
• 极化表面积: 78.76 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: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.62
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5