4-fluoro-N-{2-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 665600
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1c(nn(c1CCNC(=O)c1ccc(cc1)F)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1CCNC(=O)c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C18H18FN5O2/c19-15-3-1-14(2-4-15)18(26)21-10-7-16-22-17(23-24(16)11-12-25)13-5-8-20-9-6-13/h1-6,8-9,25H,7,10-12H2,(H,21,26)
• InChIKey: ALYKLEZIEURSRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.668831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.344865
• LogD (pH = 7.4): 1.3460064
• Log P: 1.3460209
• 摩尔折射率: 116.5125 cm^3
• 极化性: 35.662876 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.17
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7