5-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 690919
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CSc1cn(c2c1cccc2)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H18N4O3S/c1-21-8-16(11-4-2-3-5-14(11)21)26-9-17(23)22-7-13-12(19-10-20-13)6-15(22)18(24)25/h2-5,8,10,15H,6-7,9H2,1H3,(H,19,20)(H,24,25)
• InChIKey: SZODBGMRTFWDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4551618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53220606
• LogD (pH = 7.4): -1.7561272
• Log P: -0.45484266
• 摩尔折射率: 98.8205 cm^3
• 极化性: 38.794544 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4