N-{2-[(4-methoxyphenyl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 448289
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12C(C(=O)NCCSc3ccc(cc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1)SCCNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H20N4O2S/c1-22-11-2-4-12(5-3-11)23-9-8-18-16(21)15-14-13(6-7-17-15)19-10-20-14/h2-5,10,15,17H,6-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: HHOCJJMBQFKALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methoxyphenyl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(4-methoxyphenyl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[(4-methoxyphenyl)thio]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884869
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.59002125
• LogD (pH = 7.4): 0.5494287
• Log P: 0.64941746
• 摩尔折射率: 91.2494 cm^3
• 极化性: 35.27709 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.97
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6