N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

• ChemBase编号: 537714
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c12nc[nH]c2CCNC1c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H16N4O/c1-9(19)18-11-4-2-10(3-5-11)13-14-12(6-7-15-13)16-8-17-14/h2-5,8,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: UQEIZESBGYJISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• 别名: N-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]acetamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.312035
• LogD (pH = 7.4): 0.08511455
• Log P: 0.39992446
• 摩尔折射率: 74.257 cm^3
• 极化性: 27.8501 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.927335
• 质子受体: 3
• 质子供体: 3

Provided by Chembridge

• Log P: -0.23
• LOG S: -2.18
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 3