3-{5-[3-(dimethylsulfamoyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 857941
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(N(C)C)CCCN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H26N4O4S/c1-17(2)24(22,23)10-4-8-18-7-3-9-19-14(12-18)11-13(16-19)5-6-15(20)21/h11H,3-10,12H2,1-2H3,(H,20,21)
• InChIKey: RYQODVWRELOZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(dimethylsulfamoyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(dimethylsulfamoyl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-(5-{3-[(dimethylamino)sulfonyl]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8658392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5915506
• LogD (pH = 7.4): -3.905147
• Log P: -3.601076
• 摩尔折射率: 102.6433 cm^3
• 极化性: 35.862125 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -5.1
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7