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

• ChemBase编号: 703282
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1nccnc1)C2
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H15N5O/c23-17(14-10-18-7-8-19-14)22-9-6-13-15(11-22)21-16(20-13)12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,20,21)
• InChIKey: RQZDXOIUBAHJML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42956364
• LogD (pH = 7.4): 0.66115487
• Log P: 0.6651771
• 摩尔折射率: 95.6883 cm^3
• 极化性: 32.838894 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.79
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2