N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 580465
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c12C(C(=O)NCCCSCc3occc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCSCc1ccco1
• InChI: InChI=1S/C15H20N4O2S/c20-15(14-13-12(4-6-16-14)18-10-19-13)17-5-2-8-22-9-11-3-1-7-21-11/h1,3,7,10,14,16H,2,4-6,8-9H2,(H,17,20)(H,18,19)
• InChIKey: ULBUGDYNKOQFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.27
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.0693463
• LogD (pH = 7.4): 0.07011529
• Log P: 0.17010683
• 摩尔折射率: 86.7791 cm^3
• 极化性: 33.340626 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.883369
• 质子受体: 3