5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 320673
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C18H23N3O4S/c1-3-4-7-26-9-12-8-14(25-11(12)2)17(22)21-6-5-13-15(20-10-19-13)16(21)18(23)24/h8,10,16H,3-7,9H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: XHYHGRVAQNVFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3130655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6593644
• LogD (pH = 7.4): -0.59165776
• Log P: 0.74167114
• 摩尔折射率: 100.2115 cm^3
• 极化性: 37.697346 Å^3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.18
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 7