5-(2-methylfuran-3-carbonyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 426004
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-12-14(8-10-23-12)18(22)21-9-7-15-16(11-21)20-17(19-15)13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3,(H,19,20)
• InChIKey: TXQGUHIGQIXXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylfuran-3-carbonyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2-methylfuran-3-carbonyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2-methyl-3-furoyl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8188578
• LogD (pH = 7.4): 2.050456
• Log P: 2.0544784
• 摩尔折射率: 98.0372 cm^3
• 极化性: 33.256966 Å^3
• 极化表面积: 62.13 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: 2.25
• LOG S: -3.36
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2