4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)quinoline

• ChemBase编号: 769003
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: c12C(N(Cc3c4c(ncc3)cccc4)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1N(CCc2c1nc[nH]2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H22N4/c1-2-6-17(7-3-1)14-22-23-21(25-16-26-23)11-13-27(22)15-18-10-12-24-20-9-5-4-8-19(18)20/h1-10,12,16,22H,11,13-15H2,(H,25,26)
• InChIKey: UYELOZRHZGIHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)quinoline
• IUPAC传统名: 4-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)quinoline
• 别名: 4-[(4-benzyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]quinoline

理论计算性质

JChem

• Acid pKa: 12.996245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.285905
• LogD (pH = 7.4): 3.587487
• Log P: 3.716051
• 摩尔折射率: 107.9776 cm^3
• 极化性: 42.884907 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4