N-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-3-methoxybenzamide

• ChemBase编号: 720576
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12c([nH]cn1)CCN(C(=O)CCNC(=O)c1cc(OC)ccc1)C2
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H20N4O3/c1-24-13-4-2-3-12(9-13)17(23)18-7-5-16(22)21-8-6-14-15(10-21)20-11-19-14/h2-4,9,11H,5-8,10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: VINLHUFDZURGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-3-methoxybenzamide
• IUPAC传统名: N-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-3-methoxybenzamide
• 别名: 3-methoxy-N-[3-oxo-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.441834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86734813
• LogD (pH = 7.4): -0.3527119
• Log P: -0.33604038
• 摩尔折射率: 89.2386 cm^3
• 极化性: 33.647865 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.75
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5