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

• ChemBase编号: 357794
• 分子式: C12H20N4O4S
• 平均质量: 316.3766
• 单一同位素质量: 316.12052614
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)O)CCC1)N(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H20N4O4S/c1-14(2)21(19,20)15-6-3-7-16-11(9-15)8-10(13-16)4-5-12(17)18/h8H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: VFMZDACAOOGLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(dimethylsulfamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(dimethylsulfamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(dimethylamino)sulfonyl]-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: 3.5929432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0888393
• LogD (pH = 7.4): -4.5275764
• Log P: -1.1795976
• 摩尔折射率: 88.2031 cm^3
• 极化性: 30.459785 Å^3
• 极化表面积: 95.74 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: 1
• Log P: -1.89
• LOG S: -0.81
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3