6-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 721002
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCc2c(=O)[nH][nH]c2CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C13H17N5O3/c1-2-3-10-15-17-12(21-10)13(20)18-6-4-8-9(5-7-18)14-16-11(8)19/h2-7H2,1H3,(H2,14,16,19)
• InChIKey: GXYHZLQRDLQVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.179181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2527283
• LogD (pH = 7.4): -1.2533594
• Log P: -1.2527202
• 摩尔折射率: 87.2352 cm^3
• 极化性: 27.427563 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.66
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 3