5-chloro-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid

• ChemBase编号: 456084
• 分子式: C14H10ClN3O2
• 平均质量: 287.7011
• 单一同位素质量: 287.04615426
• SMILES: c12c(n(cc2)C)nccc1c1ncc(C(=O)O)cc1Cl
• Canonical SMILES: Clc1cc(cnc1c1ccnc2c1ccn2C)C(=O)O
• InChI: InChI=1S/C14H10ClN3O2/c1-18-5-3-10-9(2-4-16-13(10)18)12-11(15)6-8(7-17-12)14(19)20/h2-7H,1H3,(H,19,20)
• InChIKey: NTRDWZVFOCTKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.8412678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7464026
• LogD (pH = 7.4): -0.77246994
• Log P: 2.169823
• 摩尔折射率: 74.5052 cm^3
• 极化性: 30.011343 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.19
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2