N-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}acetamide

• ChemBase编号: 793943
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: n1(c(c(cn1)C(NCc1ccc(NC(=O)C)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H22F2N4O/c1-13(24-11-16-4-7-18(8-5-16)26-15(3)28)19-12-25-27(14(19)2)21-9-6-17(22)10-20(21)23/h4-10,12-13,24H,11H2,1-3H3,(H,26,28)
• InChIKey: KWPJSUZFJWHTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}acetamide
• 别名: N-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6406372
• LogD (pH = 7.4): 2.2962997
• Log P: 3.4811368
• 摩尔折射率: 107.1446 cm^3
• 极化性: 40.007244 Å^3
• 极化表面积: 58.95 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -5.58
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6