5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 763780
• 分子式: C16H27N5O4S
• 平均质量: 385.48168
• 单一同位素质量: 385.17837537
• SMILES: c12c(nn(c1CCC(C2)N1CCN(S(=O)(=O)N(C)C)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C16H27N5O4S/c1-4-21-14-6-5-12(11-13(14)15(17-21)16(22)23)19-7-9-20(10-8-19)26(24,25)18(2)3/h12H,4-11H2,1-3H3,(H,22,23)
• InChIKey: AKXVBFCEFGJWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-{4-[(dimethylamino)sulfonyl]piperazin-1-yl}-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9433107
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7718997
• LogD (pH = 7.4): -3.3889663
• Log P: -2.7490396
• 摩尔折射率: 109.9946 cm^3
• 极化性: 38.349545 Å^3
• 极化表面积: 98.98 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.45
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3