N-(2-fluoro-4-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propanamide

• ChemBase编号: 766623
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(C(=O)Nc1c(cc(cc1)C)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(C(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C20H20F2N4O/c1-12-3-8-18(17(22)9-12)25-20(27)13(2)23-10-15-11-24-26-19(15)14-4-6-16(21)7-5-14/h3-9,11,13,23H,10H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: IHCMKOHQXLWRIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.61163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6106181
• LogD (pH = 7.4): 3.3435845
• Log P: 4.148729
• 摩尔折射率: 102.0874 cm^3
• 极化性: 38.834377 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6