2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 861905
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cn1nc(cc1C)C(F)F)c1ccccc1C
• InChI: InChI=1S/C19H24F2N4O/c1-13-6-4-5-7-17(13)23-8-9-24(15(3)11-23)18(26)12-25-14(2)10-16(22-25)19(20)21/h4-7,10,15,19H,8-9,11-12H2,1-3H3
• InChIKey: QHKUATHDAKGTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.92484
• LogD (pH = 7.4): 2.9332323
• Log P: 2.9333403
• 摩尔折射率: 108.5502 cm^3
• 极化性: 36.051968 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4