N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 838515
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1ccccc1c1n[nH]cn1)C
• InChI: InChI=1S/C18H17FN4O2/c1-11(12-7-8-16(25-2)15(19)9-12)22-18(24)14-6-4-3-5-13(14)17-20-10-21-23-17/h3-11H,1-2H3,(H,22,24)(H,20,21,23)
• InChIKey: VPQADPMNVAYTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.828495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0632882
• LogD (pH = 7.4): 3.0479293
• Log P: 3.0635273
• 摩尔折射率: 104.0167 cm^3
• 极化性: 34.830986 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.52
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5