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

• ChemBase编号: 589167
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17N5O3/c24-18(25)12-5-3-9-20-14(12)11-23-10-4-7-15(23)17-21-16(22-26-17)13-6-1-2-8-19-13/h1-3,5-6,8-9,15H,4,7,10-11H2,(H,24,25)
• InChIKey: UDXOEKQGFBZIJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1729028
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4045075
• LogD (pH = 7.4): -1.1087209
• Log P: -0.37997192
• 摩尔折射率: 103.902 cm^3
• 极化性: 35.882877 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: 8
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.6
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5