1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylethan-1-one

• ChemBase编号: 477569
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1(C(C(=O)N2Cc3n(cnc3)CC2)c2ccccc2)nnnc1C
• Canonical SMILES: O=C(C(n1nnnc1C)c1ccccc1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N7O/c1-12-18-19-20-23(12)15(13-5-3-2-4-6-13)16(24)21-7-8-22-11-17-9-14(22)10-21/h2-6,9,11,15H,7-8,10H2,1H3
• InChIKey: QVLSYSNJPJEMRY-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-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)-2-phenylethanone
• 别名: 7-[(5-methyl-1H-tetrazol-1-yl)(phenyl)acetyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36436838
• LogD (pH = 7.4): 0.07694007
• Log P: 0.10875401
• 摩尔折射率: 100.406 cm^3
• 极化性: 32.8712 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.81
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3