5-fluoro-3-methyl-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-indole

• ChemBase编号: 658827
• 分子式: C19H23FN4S
• 平均质量: 358.4761232
• 单一同位素质量: 358.16274598
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C(c2c([nH]cn2)CC1)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C19H23FN4S/c1-12-14-9-13(20)3-4-15(14)23-17(12)10-24-7-5-16-19(22-11-21-16)18(24)6-8-25-2/h3-4,9,11,18,23H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: PIGYMFIYHNVLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-indole
• 别名: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.999892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.024951
• LogD (pH = 7.4): 3.1247685
• Log P: 3.2283847
• 摩尔折射率: 102.7476 cm^3
• 极化性: 40.018238 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.03
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5