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

• ChemBase编号: 403077
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c(n(nc1C)c1ccccc1)C)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C26H26FN5O/c1-17-20(18(2)31(30-17)19-9-4-3-5-10-19)15-26(33)29-23-12-8-14-24-21(23)16-28-32(24)25-13-7-6-11-22(25)27/h3-7,9-11,13,16,23H,8,12,14-15H2,1-2H3,(H,29,33)
• InChIKey: JJKBZIZEXKFKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.744213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1493797
• LogD (pH = 7.4): 4.1503453
• Log P: 4.1503577
• 摩尔折射率: 127.5914 cm^3
• 极化性: 48.699707 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -7.75
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5