2-[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 684744
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: c1(c2c(C(=O)N(C(C)C)C(C)C)c(OC)ccc2)cn(nc1C)C(F)F
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1cn(nc1C)C(F)F
• InChI: InChI=1S/C19H25F2N3O2/c1-11(2)24(12(3)4)18(25)17-14(8-7-9-16(17)26-6)15-10-23(19(20)21)22-13(15)5/h7-12,19H,1-6H3
• InChIKey: HLTGWGNKEUWUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N,N-diisopropyl-6-methoxybenzamide
• 别名: 2-[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]-N,N-diisopropyl-6-methoxybenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7934372
• LogD (pH = 7.4): 3.7935455
• Log P: 3.7935467
• 摩尔折射率: 108.3678 cm^3
• 极化性: 37.498943 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: 2.89
• LOG S: -4.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6