2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide

• ChemBase编号: 542955
• 分子式: C14H19F2N5O
• 平均质量: 311.3303664
• 单一同位素质量: 311.15576669
• SMILES: n1n(c(cc1C(F)F)C)CC(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Cn1nc(cc1C)C(F)F
• InChI: InChI=1S/C14H19F2N5O/c1-4-10(12-5-6-17-20(12)3)18-13(22)8-21-9(2)7-11(19-21)14(15)16/h5-7,10,14H,4,8H2,1-3H3,(H,18,22)
• InChIKey: IZXSBBHLJVATEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(2-methylpyrazol-3-yl)propyl]acetamide
• 别名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.59
• LOG S: -1.97
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.0527444
• LogD (pH = 7.4): 1.0528469
• Log P: 1.0528598
• 摩尔折射率: 99.9812 cm^3
• 极化性: 28.872149 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.92771
• 质子受体: 3
• 质子供体: 1