N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)benzamide

• ChemBase编号: 575030
• 分子式: C23H24FN3OS
• 平均质量: 409.5195632
• 单一同位素质量: 409.16241162
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1c(SC)cccc1)(C)C
• Canonical SMILES: CSc1ccccc1C(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C23H24FN3OS/c1-23(2)12-19(26-22(28)17-9-4-5-10-21(17)29-3)18-14-25-27(20(18)13-23)16-8-6-7-15(24)11-16/h4-11,14,19H,12-13H2,1-3H3,(H,26,28)
• InChIKey: OUROMCPKPPHOQL-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]-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(methylsulfanyl)benzamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.433809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.96865
• LogD (pH = 7.4): 4.9687247
• Log P: 4.9687257
• 摩尔折射率: 117.2197 cm^3
• 极化性: 44.60722 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.4
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3