2-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazine

• ChemBase编号: 827868
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ncc(nc1)C)C2)c1c[nH]nc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C15H15N7O/c1-9-4-17-12(7-16-9)15(23)22-3-2-11-13(8-22)21-14(20-11)10-5-18-19-6-10/h4-7H,2-3,8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: NEBNZXOESOWPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazine
• 别名: 5-[(5-methylpyrazin-2-yl)carbonyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.00891
• LogD (pH = 7.4): -0.9009247
• Log P: -0.89926875
• 摩尔折射率: 93.9672 cm^3
• 极化性: 31.453327 Å^3
• 极化表面积: 103.45 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.25
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2