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

• ChemBase编号: 505602
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: C1(c2c([nH]cn2)CCN1Cc1oc(cc1)Sc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C19H19N3O3S/c1-12-2-5-14(6-3-12)26-16-7-4-13(25-16)10-22-9-8-15-17(21-11-20-15)18(22)19(23)24/h2-7,11,18H,8-10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: XRCWPBWMZLLFRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.85759604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4699197
• LogD (pH = 7.4): 0.99895173
• Log P: 1.5237411
• 摩尔折射率: 100.293 cm^3
• 极化性: 38.454548 Å^3
• 极化表面积: 82.36 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -6.1
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5