N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 727240
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: C(=O)(NC(c1cc(c(cc1)OC)F)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H18FN3O2/c1-12(15-7-8-18(25-2)16(20)11-15)22-19(24)14-5-3-13(4-6-14)17-9-10-21-23-17/h3-12H,1-2H3,(H,21,23)(H,22,24)
• InChIKey: MGLAXBLZNPTLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.418972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5107517
• LogD (pH = 7.4): 3.5108988
• Log P: 3.5109007
• 摩尔折射率: 94.1957 cm^3
• 极化性: 36.35494 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.33
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5