5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 599493
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(c3ncc[nH]3)cc1)CCC2)C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)c1ncc[nH]1)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H15N5O3S/c22-15(13-3-2-12(25-13)14-17-4-5-18-14)20-6-1-7-21-10(9-20)8-11(19-21)16(23)24/h2-5,8H,1,6-7,9H2,(H,17,18)(H,23,24)
• InChIKey: QDRDQZRNAQWWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1635725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4327915
• LogD (pH = 7.4): -1.8591067
• Log P: -0.1612147
• 摩尔折射率: 112.8343 cm^3
• 极化性: 34.41183 Å^3
• 极化表面积: 104.11 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: 1.18
• LOG S: -2.81
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3