3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}isoquinoline

• ChemBase编号: 862969
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1ncc3c(c1)cccc3)C2
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H18N4O/c27-22(19-12-16-8-4-5-9-17(16)13-23-19)26-11-10-18-20(14-26)25-21(24-18)15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,24,25)
• InChIKey: SFYAMKMNQAUWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}isoquinoline
• IUPAC传统名: 3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}isoquinoline
• 别名: 3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]isoquinoline

理论计算性质

JChem

• Acid pKa: 11.739897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6366932
• LogD (pH = 7.4): 2.8683038
• Log P: 2.8723264
• 摩尔折射率: 114.2954 cm^3
• 极化性: 41.288536 Å^3
• 极化表面积: 61.88 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: 2.33
• LOG S: -3.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2