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

• ChemBase编号: 314053
• 分子式: C15H17F2N3O
• 平均质量: 293.3117864
• 单一同位素质量: 293.13396862
• SMILES: n1n(cc(c1)CCN(C(=O)Cc1c(c(F)ccc1)F)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C15H17F2N3O/c1-19(7-6-11-9-18-20(2)10-11)14(21)8-12-4-3-5-13(16)15(12)17/h3-5,9-10H,6-8H2,1-2H3
• InChIKey: JSTWLFQRHWRTKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9776999
• LogD (pH = 7.4): 1.9778006
• Log P: 1.9778019
• 摩尔折射率: 87.685 cm^3
• 极化性: 28.301037 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5