2-fluoro-6-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 489925
• 分子式: C13H14FN3O2
• 平均质量: 263.2675632
• 单一同位素质量: 263.10700492
• SMILES: c1(C(=O)NCCc2c[nH]nc2)c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)NCCc1cn[nH]c1)F
• InChI: InChI=1S/C13H14FN3O2/c1-19-11-4-2-3-10(14)12(11)13(18)15-6-5-9-7-16-17-8-9/h2-4,7-8H,5-6H2,1H3,(H,15,18)(H,16,17)
• InChIKey: SYJMXLAILMAEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2-fluoro-6-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 2-fluoro-6-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3497702
• LogD (pH = 7.4): 1.3499066
• Log P: 1.3499112
• 摩尔折射率: 69.7677 cm^3
• 极化性: 25.49686 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.526556

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.52
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5