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

• ChemBase编号: 468780
• 分子式: C21H22FN3OS
• 平均质量: 383.4822832
• 单一同位素质量: 383.14676156
• SMILES: c12c(C(NC(=O)Cc3cscc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)Cc1cscc1
• InChI: InChI=1S/C21H22FN3OS/c1-21(2)10-18(24-20(26)8-14-6-7-27-13-14)17-12-23-25(19(17)11-21)16-5-3-4-15(22)9-16/h3-7,9,12-13,18H,8,10-11H2,1-2H3,(H,24,26)
• InChIKey: DPHMHPIFPAEOTP-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.665111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.10104
• LogD (pH = 7.4): 4.1011147
• Log P: 4.1011157
• 摩尔折射率: 105.618 cm^3
• 极化性: 40.434906 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: 4.77
• LOG S: -6.62
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4