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

• ChemBase编号: 391607
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(C(=O)NC(C(=O)Nc2c(cc(cc2)F)C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)C(NC(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C20H19FN4O2/c1-12-10-15(21)8-9-17(12)24-19(26)13(2)23-20(27)16-11-22-25-18(16)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,22,25)(H,23,27)(H,24,26)
• InChIKey: XRYNAXIXLCXYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883468
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5219498
• LogD (pH = 7.4): 3.5205805
• Log P: 3.5219946
• 摩尔折射率: 102.5981 cm^3
• 极化性: 38.65876 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.46
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5