N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 791239
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c12n(nnn2)CCCCC1C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C14H18N6O2/c1-9-7-10(2)20(12(21)8-9)16-14(22)11-5-3-4-6-19-13(11)15-17-18-19/h7-8,11H,3-6H2,1-2H3,(H,16,22)
• InChIKey: NPYFWUNHPLPZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 9.628052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42275915
• LogD (pH = 7.4): 0.42051944
• Log P: 0.42278785
• 摩尔折射率: 94.7329 cm^3
• 极化性: 29.810638 Å^3
• 极化表面积: 93.01 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: 1
• Log P: -0.42
• LOG S: -2.36
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 2