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

• ChemBase编号: 415041
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H17N3O2/c1-12-5-6-17(23-12)13-3-2-4-14(9-13)18(22)21-8-7-15-16(10-21)20-11-19-15/h2-6,9,11H,7-8,10H2,1H3,(H,19,20)
• InChIKey: MEWUOLBYFPIUDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0657566
• LogD (pH = 7.4): 1.5802722
• Log P: 1.5969347
• 摩尔折射率: 87.9493 cm^3
• 极化性: 33.937828 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: 1.47
• LOG S: -2.7
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2