4-fluoro-N-{2-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 446372
• 分子式: C13H15FN4O2
• 平均质量: 278.2822032
• 单一同位素质量: 278.11790396
• SMILES: n1(c(ncn1)CCNC(=O)c1ccc(cc1)F)CCO
• Canonical SMILES: OCCn1ncnc1CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H15FN4O2/c14-11-3-1-10(2-4-11)13(20)15-6-5-12-16-9-17-18(12)7-8-19/h1-4,9,19H,5-8H2,(H,15,20)
• InChIKey: BJFNYMBEYCSINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 4-fluoro-N-{2-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.668271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27606314
• LogD (pH = 7.4): 0.27615365
• Log P: 0.27615482
• 摩尔折射率: 83.2583 cm^3
• 极化性: 26.359798 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.61
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6