5-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 762818
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H19N3O2/c1-22-16-8-12-4-2-3-11(12)7-13(16)17(21)20-6-5-14-15(9-20)19-10-18-14/h7-8,10H,2-6,9H2,1H3,(H,18,19)
• InChIKey: CRUOPEPJNDEJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0087377
• LogD (pH = 7.4): 1.5232531
• Log P: 1.5399157
• 摩尔折射率: 84.6169 cm^3
• 极化性: 31.52666 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: 1.34
• LOG S: -2.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2