5-chloro-6-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carboxylic acid

• ChemBase编号: 444311
• 分子式: C15H12ClN5O3
• 平均质量: 345.74048
• 单一同位素质量: 345.06286695
• SMILES: n1c(noc1CN(c1ncc(C(=O)O)cc1Cl)C)c1ncccc1
• Canonical SMILES: CN(c1ncc(cc1Cl)C(=O)O)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H12ClN5O3/c1-21(14-10(16)6-9(7-18-14)15(22)23)8-12-19-13(20-24-12)11-4-2-3-5-17-11/h2-7H,8H2,1H3,(H,22,23)
• InChIKey: KQPRYZDYIKIIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.84695
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2146156
• LogD (pH = 7.4): -0.372306
• Log P: 2.660789
• 摩尔折射率: 98.1421 cm^3
• 极化性: 32.680107 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.31
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5