1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 538195
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4OS/c1-20-9-16(12-4-2-3-5-15(12)20)23-10-17(22)21-7-6-13-14(8-21)19-11-18-13/h2-5,9,11H,6-8,10H2,1H3,(H,18,19)
• InChIKey: SJXKALMQCJPYQP-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-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 5-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.61832076
• LogD (pH = 7.4): 1.132952
• Log P: 1.149623
• 摩尔折射率: 92.9906 cm^3
• 极化性: 36.43701 Å^3
• 极化表面积: 53.92 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: 1.78
• LOG S: -3.1
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3