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)phenoxy]ethan-1-one

• ChemBase编号: 855940
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)COc1ccc(n2nnnc2)cc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H18N8O2/c1-11-7-22(8-15-19-18-12(2)24(11)15)16(25)9-26-14-5-3-13(4-6-14)23-10-17-20-21-23/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: RZPPCMQGORIOSP-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)phenoxy]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)phenoxy]ethanone
• 别名: 3,5-dimethyl-7-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.498104
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7185687
• LogD (pH = 7.4): -0.71810544
• Log P: -0.71809953
• 摩尔折射率: 96.0541 cm^3
• 极化性: 35.22021 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.58
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4