4-chloro-3-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid

• ChemBase编号: 577526
• 分子式: C16H14ClN3O3
• 平均质量: 331.75366
• 单一同位素质量: 331.072369
• SMILES: c1(c2cc(C(=O)O)ccc2Cl)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2cc(ccc2Cl)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H14ClN3O3/c17-13-2-1-9(16(22)23)7-12(13)11-8-14(18-5-6-21)20-15-10(11)3-4-19-15/h1-4,7-8,21H,5-6H2,(H,22,23)(H2,18,19,20)
• InChIKey: MOALAOUIQXKVKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9255848
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8395859
• LogD (pH = 7.4): -0.48272496
• Log P: 0.95620096
• 摩尔折射率: 88.937 cm^3
• 极化性: 34.56653 Å^3
• 极化表面积: 98.24 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: 2.93
• LOG S: -4.12
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5