4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)benzoic acid

• ChemBase编号: 770561
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCCC2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H18N4O4S/c20-15(21)11-2-4-14(5-3-11)24(22,23)17-9-12-8-13-10-16-6-1-7-19(13)18-12/h2-5,8,16-17H,1,6-7,9-10H2,(H,20,21)
• InChIKey: FOZWLMHPTLQTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)benzoic acid
• IUPAC传统名: 4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)benzoic acid
• 别名: 4-{[(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5386548
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4135473
• LogD (pH = 7.4): -2.4321706
• Log P: -2.4115105
• 摩尔折射率: 99.3845 cm^3
• 极化性: 34.336098 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.06
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4