2-(2-chloro-4-fluorophenyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 522606
• 分子式: C17H21ClFN3O
• 平均质量: 337.8195432
• 单一同位素质量: 337.13571821
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1ccc(cc1Cl)F)C)CC
• InChI: InChI=1S/C17H21ClFN3O/c1-4-14(5-2)22-16(8-11(3)21-22)20-17(23)9-12-6-7-13(19)10-15(12)18/h6-8,10,14H,4-5,9H2,1-3H3,(H,20,23)
• InChIKey: FCYKDMPCIOPYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.39872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2583914
• LogD (pH = 7.4): 4.2589836
• Log P: 4.2589917
• 摩尔折射率: 101.6277 cm^3
• 极化性: 34.06803 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.29
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6