5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid

• ChemBase编号: 378585
• 分子式: C14H11N3O2
• 平均质量: 253.25604
• 单一同位素质量: 253.08512661
• SMILES: c12c(ccn1C)c(c1cc(C(=O)O)cnc1)ccn2
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H11N3O2/c1-17-5-3-12-11(2-4-16-13(12)17)9-6-10(14(18)19)8-15-7-9/h2-8H,1H3,(H,18,19)
• InChIKey: SACKAJXMMCXNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• 别名: 5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)nicotinic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.21352872
• LogD (pH = 7.4): -1.7422119
• Log P: 0.77152604
• 摩尔折射率: 70.0724 cm^3
• 极化性: 28.118546 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.5224814
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.4
• LOG S: -3.1
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4