N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethane-1-sulfonamide

• ChemBase编号: 390780
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: c12c(C(NS(=O)(=O)CC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: CCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O2S/c1-4-24(22,23)20-15-9-17(2,3)10-16-14(15)11-19-21(16)13-7-5-6-12(18)8-13/h5-8,11,15,20H,4,9-10H2,1-3H3
• InChIKey: GIMJBFRXYDCVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]ethanesulfonamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.342179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4902897
• LogD (pH = 7.4): 2.48993
• Log P: 2.49037
• 摩尔折射率: 92.2637 cm^3
• 极化性: 36.313522 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3