1-(6-hydroxy-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 588164
• 分子式: C13H16N6O3
• 平均质量: 304.30454
• 单一同位素质量: 304.1283884
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(CN(C(=O)C)CC1)O)c2
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C13H16N6O3/c1-9(20)17-4-5-18(8-11(21)7-17)13(22)10-2-3-19-12(6-10)14-15-16-19/h2-3,6,11,21H,4-5,7-8H2,1H3
• InChIKey: FAEHSDIRSNOYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4553962
• LogD (pH = 7.4): -1.455396
• Log P: -1.455396
• 摩尔折射率: 89.3064 cm^3
• 极化性: 28.523373 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.88
• LOG S: -0.27
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 1