N-[(2-fluorophenyl)methyl]-2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}acetamide

• ChemBase编号: 490721
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H19FN4O/c20-17-9-5-4-8-15(17)11-22-18(25)13-21-10-16-12-23-24-19(16)14-6-2-1-3-7-14/h1-9,12,21H,10-11,13H2,(H,22,25)(H,23,24)
• InChIKey: VTGFZSUAOCWIFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249699
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.104935944
• LogD (pH = 7.4): 1.8386718
• Log P: 2.6307461
• 摩尔折射率: 95.3901 cm^3
• 极化性: 37.422245 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7