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

• ChemBase编号: 689306
• 分子式: C19H22FN5O2S
• 平均质量: 403.4736832
• 单一同位素质量: 403.14782419
• SMILES: S(=O)(=O)(c1ncn(c1)C)NC1c2c(n(nc2)c2cc(F)ccc2)CC(C1)(C)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C19H22FN5O2S/c1-19(2)8-16(23-28(26,27)18-11-24(3)12-21-18)15-10-22-25(17(15)9-19)14-6-4-5-13(20)7-14/h4-7,10-12,16,23H,8-9H2,1-3H3
• InChIKey: BUXXUZLMNAUTJX-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]-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-methylimidazole-4-sulfonamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.404396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7946842
• LogD (pH = 7.4): 2.7917588
• Log P: 2.7955625
• 摩尔折射率: 105.7053 cm^3
• 极化性: 40.80193 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.12
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3