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

• ChemBase编号: 865086
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c12c(C(NC(=O)CC3CC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C20H24FN3O/c1-20(2)10-17(23-19(25)8-13-6-7-13)16-12-22-24(18(16)11-20)15-5-3-4-14(21)9-15/h3-5,9,12-13,17H,6-8,10-11H2,1-2H3,(H,23,25)
• InChIKey: DVYINBQBCLBXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-cyclopropyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-cyclopropyl-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: 14.821764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.454656
• LogD (pH = 7.4): 3.4547307
• Log P: 3.4547317
• 摩尔折射率: 95.7646 cm^3
• 极化性: 36.98179 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: 4.1
• LOG S: -5.96
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4