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

• ChemBase编号: 531639
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncn[nH]1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H14N6O/c22-15(20-5-6-21-10-16-7-11(21)8-20)13-4-2-1-3-12(13)14-17-9-18-19-14/h1-4,7,9-10H,5-6,8H2,(H,17,18,19)
• InChIKey: BHHVXRSLLQEKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-2H-1,2,4-triazole
• 别名: 7-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 8.129172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017640278
• LogD (pH = 7.4): 0.38638186
• Log P: 0.38771662
• 摩尔折射率: 93.2655 cm^3
• 极化性: 30.569824 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.2
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2