1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 591387
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1ccc(n3nnnc3)cc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H18N8O/c1-11-8-22(9-15-19-18-12(2)24(11)15)16(25)7-13-3-5-14(6-4-13)23-10-17-20-21-23/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: OJBYTHAIGANOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 3,5-dimethyl-7-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4011325
• LogD (pH = 7.4): -0.4006692
• Log P: -0.4006633
• 摩尔折射率: 94.8139 cm^3
• 极化性: 34.509468 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.73
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3