2-(2-chloro-4-fluorophenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 624578
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2c(cc(cc2)F)Cl)C)cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H17ClFN3O/c1-23(19(25)11-15-5-6-16(21)12-18(15)20)13-14-3-7-17(8-4-14)24-10-2-9-22-24/h2-10,12H,11,13H2,1H3
• InChIKey: KWOWNCKFUJZBJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8083847
• LogD (pH = 7.4): 3.8084412
• Log P: 3.8084419
• 摩尔折射率: 96.9767 cm^3
• 极化性: 37.09667 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5