6-(5-chloro-2-methoxyphenyl)-5-cyano-2-methylpyridine-3-carboxylic acid

• ChemBase编号: 791007
• 分子式: C15H11ClN2O3
• 平均质量: 302.71244
• 单一同位素质量: 302.0458199
• SMILES: c1(nc(c(cc1C#N)C(=O)O)C)c1c(ccc(c1)Cl)OC
• Canonical SMILES: N#Cc1cc(C(=O)O)c(nc1c1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C15H11ClN2O3/c1-8-11(15(19)20)5-9(7-17)14(18-8)12-6-10(16)3-4-13(12)21-2/h3-6H,1-2H3,(H,19,20)
• InChIKey: GBGAAPBDRWRPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-chloro-2-methoxyphenyl)-5-cyano-2-methylpyridine-3-carboxylic acid
• IUPAC传统名: 6-(5-chloro-2-methoxyphenyl)-5-cyano-2-methylpyridine-3-carboxylic acid
• 别名: 6-(5-chloro-2-methoxyphenyl)-5-cyano-2-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5337818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9206338
• LogD (pH = 7.4): -0.48503253
• Log P: 2.8800716
• 摩尔折射率: 77.5026 cm^3
• 极化性: 30.703945 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.96
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3