5-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 558068
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(n3cnnc3)ccc1)CCC2)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H16N6O3/c24-16(12-3-1-4-13(7-12)22-10-18-19-11-22)21-5-2-6-23-14(9-21)8-15(20-23)17(25)26/h1,3-4,7-8,10-11H,2,5-6,9H2,(H,25,26)
• InChIKey: AHAYKMQQOKNNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[3-(1,2,4-triazol-4-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -2.91
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: -0.19

JChem

• 摩尔折射率: 116.2685 cm^3
• 极化性: 34.80992 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.1937716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2315593
• LogD (pH = 7.4): -3.3731549
• Log P: -0.18860807