N-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-methylphenyl)acetamide

• ChemBase编号: 440880
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)c2c(cc(NC(=O)C)cc2)C)Cc2n(cnc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H18N4O2/c1-11-7-13(18-12(2)21)3-4-15(11)16(22)19-5-6-20-10-17-8-14(20)9-19/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,21)
• InChIKey: APZVHWSLRFKEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-methylphenyl)acetamide
• IUPAC传统名: N-(4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-methylphenyl)acetamide
• 别名: N-[4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-3-methylphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.762633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12742276
• LogD (pH = 7.4): 0.56871754
• Log P: 0.6005253
• 摩尔折射率: 85.2066 cm^3
• 极化性: 31.023317 Å^3
• 极化表面积: 67.23 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: -0.65
• LOG S: -2.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2