1-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)-1H-pyrrole

• ChemBase编号: 358165
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: N1(C(=O)c2cc(c(n3cccc3)cc2)C)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)c1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C18H18N4O/c1-14-10-15(4-5-17(14)20-6-2-3-7-20)18(23)21-8-9-22-13-19-11-16(22)12-21/h2-7,10-11,13H,8-9,12H2,1H3
• InChIKey: LSQAGQKMKIRCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)-1H-pyrrole
• IUPAC传统名: 1-(4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)pyrrole
• 别名: 7-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-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): 1.851231
• LogD (pH = 7.4): 2.292526
• Log P: 2.3243337
• 摩尔折射率: 100.096 cm^3
• 极化性: 34.105495 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: 0.92
• LOG S: -2.22
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2