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

• ChemBase编号: 846684
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1nc3c(n1)cccc3)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C15H17N7O/c1-10-7-20(8-14-17-16-11(2)22(10)14)15(23)9-21-18-12-5-3-4-6-13(12)19-21/h3-6,10H,7-9H2,1-2H3
• InChIKey: YFQLOUFWPWILCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.084984764
• LogD (pH = 7.4): -0.08452117
• Log P: -0.08451525
• 摩尔折射率: 96.1942 cm^3
• 极化性: 32.595272 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.36
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2