5-chloro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 639425
• 分子式: C15H12ClN5O2
• 平均质量: 329.74108
• 单一同位素质量: 329.06795233
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C15H12ClN5O2/c16-12-6-11(8-20-15(12)23)14(22)19-7-10-2-1-3-18-13(10)21-5-4-17-9-21/h1-6,8-9H,7H2,(H,19,22)(H,20,23)
• InChIKey: SYESMIQAIGRBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.244018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.057231363
• LogD (pH = 7.4): 0.3645144
• Log P: 0.3938576
• 摩尔折射率: 96.2723 cm^3
• 极化性: 31.854725 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.73
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4