2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 502990
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17N5O3/c24-17(12-10-11-4-3-6-13(11)21-18(12)25)20-9-7-15-22-16(23-26-15)14-5-1-2-8-19-14/h1-2,5,8,10H,3-4,6-7,9H2,(H,20,24)(H,21,25)
• InChIKey: LWMINVRSOYYZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-oxo-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0082375
• LogD (pH = 7.4): 1.0081308
• Log P: 1.008239
• 摩尔折射率: 105.7987 cm^3
• 极化性: 35.60242 Å^3
• 极化表面积: 110.01 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: 6
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.22
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5