2-oxo-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 785788
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCc1nc(n[nH]1)c1nccnc1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C16H15N7O2/c24-15(10-6-9-2-1-3-11(9)20-16(10)25)19-8-13-21-14(23-22-13)12-7-17-4-5-18-12/h4-7H,1-3,8H2,(H,19,24)(H,20,25)(H,21,22,23)
• InChIKey: PJZRJNRBCOOACI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.245725
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5731334
• LogD (pH = 7.4): -0.62855846
• Log P: -0.57237566
• 摩尔折射率: 101.1878 cm^3
• 极化性: 33.6963 Å^3
• 极化表面积: 125.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.34
• 极化表面积: 129.31 Å^2
• 可自由旋转的化学键: 4