N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 327978
• 分子式: C16H19ClN4OS
• 平均质量: 350.86626
• 单一同位素质量: 350.09680993
• SMILES: c12C(C(=O)NCCSCc3cc(Cl)ccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN4OS/c17-12-3-1-2-11(8-12)9-23-7-6-19-16(22)15-14-13(4-5-18-15)20-10-21-14/h1-3,8,10,15,18H,4-7,9H2,(H,19,22)(H,20,21)
• InChIKey: NEPSZVPPFKTQHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.877479
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.41450635
• LogD (pH = 7.4): 1.5539562
• Log P: 1.6539451
• 摩尔折射率: 94.3276 cm^3
• 极化性: 36.488598 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.33
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6