1-(3,5-dimethylphenyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one

• ChemBase编号: 675097
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(=O)N(c3cc(cc(c3)C)C)CC1)c2
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C18H18N6O2/c1-12-7-13(2)9-15(8-12)23-6-5-22(11-17(23)25)18(26)14-3-4-16-19-20-21-24(16)10-14/h3-4,7-10H,5-6,11H2,1-2H3
• InChIKey: UWOMWWONONVXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291251
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.732594
• LogD (pH = 7.4): 1.732594
• Log P: 1.7325941
• 摩尔折射率: 108.6138 cm^3
• 极化性: 35.36834 Å^3
• 极化表面积: 83.7 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: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.22
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 2