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

• ChemBase编号: 837944
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H17N5O3/c24-18(25)13-3-1-7-20-14(13)11-23-10-2-4-15(23)17-21-16(22-26-17)12-5-8-19-9-6-12/h1,3,5-9,15H,2,4,10-11H2,(H,24,25)
• InChIKey: ZUPWMPKQNVIJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2648463
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7990586
• LogD (pH = 7.4): -1.4931583
• Log P: -0.77647513
• 摩尔折射率: 104.274 cm^3
• 极化性: 35.873466 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: 0.77
• LOG S: -2.42
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5