1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one

• ChemBase编号: 389064
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: N1(C(=O)C(Sc2ccc(cc2)C)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc(cc1)SC(C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C16H19N3OS/c1-11-3-5-13(6-4-11)21-12(2)16(20)19-8-7-14-15(9-19)18-10-17-14/h3-6,10,12H,7-9H2,1-2H3,(H,17,18)
• InChIKey: XRMJQDPVVLEGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one
• 别名: 5-{2-[(4-methylphenyl)thio]propanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444829
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3780702
• LogD (pH = 7.4): 1.8926997
• Log P: 1.9093707
• 摩尔折射率: 86.5425 cm^3
• 极化性: 33.068886 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.34
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3