4-({3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 767180
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1c(noc1C1CN(Cc2c(n[nH]c2)C(=O)O)CCC1)c1cnccc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O3/c24-17(25)14-13(8-19-21-14)10-23-6-2-4-12(9-23)16-20-15(22-26-16)11-3-1-5-18-7-11/h1,3,5,7-8,12H,2,4,6,9-10H2,(H,19,21)(H,24,25)
• InChIKey: SKGUSBLTZSGMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7468047
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2520978
• LogD (pH = 7.4): -1.267769
• Log P: -1.2483146
• 摩尔折射率: 105.1255 cm^3
• 极化性: 35.38908 Å^3
• 极化表面积: 121.03 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: 2
• Log P: 0.91
• LOG S: -2.56
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 5