2,6-difluoro-N-(2-methoxyethyl)-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 601912
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(c(ccc1F)C)F
• Canonical SMILES: COCCN(C(=O)c1c(F)ccc(c1F)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H19F2N3O2/c1-11-4-5-13(17)14(15(11)18)16(22)21(6-7-23-3)10-12-8-19-20(2)9-12/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: VLNVUOSLFCZGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-(2-methoxyethyl)-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 2,6-difluoro-N-(2-methoxyethyl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 2,6-difluoro-N-(2-methoxyethyl)-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.175341
• LogD (pH = 7.4): 2.17542
• Log P: 2.1754212
• 摩尔折射率: 94.9633 cm^3
• 极化性: 30.60008 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.96
• LOG S: -3.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6