2-chloro-4,5-difluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)benzamide

• ChemBase编号: 361496
• 分子式: C16H18ClF2N3O
• 平均质量: 341.7834264
• 单一同位素质量: 341.11064633
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC(C)C)c(cc(c(c1)F)F)Cl
• Canonical SMILES: CC(CN(C(=O)c1cc(F)c(cc1Cl)F)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H18ClF2N3O/c1-10(2)7-22(9-11-6-20-21(3)8-11)16(23)12-4-14(18)15(19)5-13(12)17/h4-6,8,10H,7,9H2,1-3H3
• InChIKey: IRDFUQAQYUQJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4,5-difluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)benzamide
• IUPAC传统名: 2-chloro-4,5-difluoro-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 2-chloro-4,5-difluoro-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5572426
• LogD (pH = 7.4): 3.557322
• Log P: 3.5573232
• 摩尔折射率: 97.4276 cm^3
• 极化性: 31.879423 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: 3.41
• LOG S: -4.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5