2-({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 633914
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(CC(=O)NCc1c(F)cccc1)C
• Canonical SMILES: O=C(CN(Cc1c(C)nn(c1C)C(C)C)C)NCc1ccccc1F
• InChI: InChI=1S/C19H27FN4O/c1-13(2)24-15(4)17(14(3)22-24)11-23(5)12-19(25)21-10-16-8-6-7-9-18(16)20/h6-9,13H,10-12H2,1-5H3,(H,21,25)
• InChIKey: GEYXAOSAJKNRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-[[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.728319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0523087
• LogD (pH = 7.4): 2.1410856
• Log P: 2.208709
• 摩尔折射率: 110.0452 cm^3
• 极化性: 37.291416 Å^3
• 极化表面积: 50.16 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: 2.59
• LOG S: -3.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7