2-(3,5-difluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 756990
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(cn(nc1)C)CN(C(=O)Cc1cc(cc(c1)F)F)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1cc(F)cc(c1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C16H19F2N3O2/c1-20-10-13(9-19-20)11-21(3-4-23-2)16(22)7-12-5-14(17)8-15(18)6-12/h5-6,8-10H,3-4,7,11H2,1-2H3
• InChIKey: USPDCQQCNXAFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(3,5-difluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6420848
• LogD (pH = 7.4): 1.6421641
• Log P: 1.6421652
• 摩尔折射率: 93.9735 cm^3
• 极化性: 30.870033 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7