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

• ChemBase编号: 665890
• 分子式: C16H23F2N5O
• 平均质量: 339.3835264
• 单一同位素质量: 339.18706682
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cn1nc(cc1C)C(F)F
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cn1nc(cc1C)C(F)F)C)CC
• InChI: InChI=1S/C16H23F2N5O/c1-5-12(6-2)23-14(7-10(3)20-23)19-15(24)9-22-11(4)8-13(21-22)16(17)18/h7-8,12,16H,5-6,9H2,1-4H3,(H,19,24)
• InChIKey: RSQPUGLXTBEIJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.021165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.525351
• LogD (pH = 7.4): 2.525937
• Log P: 2.5259454
• 摩尔折射率: 110.1669 cm^3
• 极化性: 32.430927 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6