N-(4-fluoro-2-methylphenyl)-2-[(3-methyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase编号: 562969
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1([nH]nc(c1)C)C(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)C(NC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H17FN4O2/c1-8-6-11(16)4-5-12(8)18-14(21)10(3)17-15(22)13-7-9(2)19-20-13/h4-7,10H,1-3H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: AISZVXUBGFFELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-[(3-methyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[(5-methyl-2H-pyrazol-3-yl)formamido]propanamide
• 别名: N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-3-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.864785
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5401042
• LogD (pH = 7.4): 1.5388378
• Log P: 1.5402902
• 摩尔折射率: 82.3029 cm^3
• 极化性: 29.56434 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.35
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4