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

• ChemBase编号: 468836
• 分子式: C16H16N4O5
• 平均质量: 344.32204
• 单一同位素质量: 344.11206963
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1cc3c(OCO3)cc1)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N4O5/c21-15(22)12-7-11-8-19(4-1-5-20(11)18-12)16(23)17-10-2-3-13-14(6-10)25-9-24-13/h2-3,6-7H,1,4-5,8-9H2,(H,17,23)(H,21,22)
• InChIKey: LRNWPIUQDCUMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(1,3-benzodioxol-5-ylamino)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: 3.164608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3584453
• LogD (pH = 7.4): -2.4992957
• Log P: 0.95219857
• 摩尔折射率: 98.3321 cm^3
• 极化性: 32.496517 Å^3
• 极化表面积: 105.92 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: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.03
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 2