N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 489417
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1cccnc1n1cncc1)C
• InChI: InChI=1S/C16H16N4O2/c1-11-8-14(12(2)22-11)16(21)19-9-13-4-3-5-18-15(13)20-7-6-17-10-20/h3-8,10H,9H2,1-2H3,(H,19,21)
• InChIKey: SVPGRYGIRZBOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.508403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0003339
• LogD (pH = 7.4): 1.4274827
• Log P: 1.4513531
• 摩尔折射率: 93.5635 cm^3
• 极化性: 30.53206 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.75
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4