2-(dimethylamino)-N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(4-fluorophenyl)acetamide

• ChemBase编号: 696923
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: n1n(c2c(c1CNC(=O)C(c1ccc(cc1)F)N(C)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C20H23FN4O/c1-4-25-18-8-6-5-7-16(18)17(23-25)13-22-20(26)19(24(2)3)14-9-11-15(21)12-10-14/h5-12,19H,4,13H2,1-3H3,(H,22,26)
• InChIKey: XCKCNFLCXBYVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(4-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(1-ethylindazol-3-yl)methyl]-2-(4-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.966892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2506664
• LogD (pH = 7.4): 2.6239293
• Log P: 2.7735085
• 摩尔折射率: 111.436 cm^3
• 极化性: 39.420986 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6