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

• ChemBase编号: 776974
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12C(C(=O)NCCCSCc3cc(ccc3)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H24N4OS/c1-13-4-2-5-14(10-13)11-24-9-3-7-20-18(23)17-16-15(6-8-19-17)21-12-22-16/h2,4-5,10,12,17,19H,3,6-9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: QSKLPHOKNNZDLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.887529
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5397359
• LogD (pH = 7.4): 1.6791975
• Log P: 1.779189
• 摩尔折射率: 99.2754 cm^3
• 极化性: 38.21751 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.24
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7