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

• ChemBase编号: 750050
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H18F2N4O/c20-16-5-1-13(2-6-16)18-15(12-24-25-18)11-22-9-10-23-19(26)14-3-7-17(21)8-4-14/h1-8,12,22H,9-11H2,(H,23,26)(H,24,25)
• InChIKey: VMGAGPKUNQMVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308459
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.051251695
• LogD (pH = 7.4): 1.599424
• Log P: 3.0302954
• 摩尔折射率: 96.2545 cm^3
• 极化性: 36.868504 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: 3.02
• LOG S: -4.37
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7