3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 547075
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1c(F)cccc1)C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H18FN3O/c1-10-11(2)18-19-14(10)7-8-15(20)17-9-12-5-3-4-6-13(12)16/h3-6H,7-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: OCMSTOMWLCWWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.682286
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.230315
• LogD (pH = 7.4): 2.230551
• Log P: 2.2305539
• 摩尔折射率: 76.969 cm^3
• 极化性: 28.498678 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 1.94
• LOG S: -2.87
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5