N-(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)butanamide

• ChemBase编号: 452655
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2cc(NC(=O)CCC)c(cc2)C)Cc2n(cnc2)CC1
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C18H22N4O2/c1-3-4-17(23)20-16-9-14(6-5-13(16)2)18(24)21-7-8-22-12-19-10-15(22)11-21/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,20,23)
• InChIKey: BAZJZGSYKKVUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)butanamide
• IUPAC传统名: N-(5-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)butanamide
• 别名: N-[5-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-2-methylphenyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.945989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2725273
• LogD (pH = 7.4): 1.7138221
• Log P: 1.7456299
• 摩尔折射率: 94.4345 cm^3
• 极化性: 34.696815 Å^3
• 极化表面积: 67.23 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: 0.33
• LOG S: -3.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4