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

• ChemBase编号: 334074
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: c12c(C(NC(=O)Cc3cc(sc3)C(=O)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H24FN3O2S/c1-14(28)21-7-15(13-30-21)8-22(29)26-19-10-23(2,3)11-20-18(19)12-25-27(20)17-6-4-5-16(24)9-17/h4-7,9,12-13,19H,8,10-11H2,1-3H3,(H,26,29)
• InChIKey: MIUVNEGIQAZKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.439051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.791127
• LogD (pH = 7.4): 3.7912016
• Log P: 3.7912028
• 摩尔折射率: 115.8049 cm^3
• 极化性: 44.20158 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.86
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5