1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 405072
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: N1(C(=O)C(n2cccc2)(C)C)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H18N4O/c1-14(2,18-5-3-4-6-18)13(19)16-7-8-17-11-15-9-12(17)10-16/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: JKQAUEIMGRTLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-methyl-2-(pyrrol-1-yl)propan-1-one
• 别名: 7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5017623
• LogD (pH = 7.4): 0.94307035
• Log P: 0.9748843
• 摩尔折射率: 72.9935 cm^3
• 极化性: 27.812325 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.55
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2