5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 369174
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: N1(C(=O)c2sc(cc2)C2OCCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H17N3O2S/c19-15(18-6-5-10-11(8-18)17-9-16-10)14-4-3-13(21-14)12-2-1-7-20-12/h3-4,9,12H,1-2,5-8H2,(H,16,17)
• InChIKey: GRMSEKVJWNYEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5453904
• LogD (pH = 7.4): 1.0599012
• Log P: 1.0765635
• 摩尔折射率: 80.7248 cm^3
• 极化性: 30.409899 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.95
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2