2-{1-[(4-fluorophenyl)methyl]-5-(2-methoxypyridin-3-yl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 619567
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccc(F)cc1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nn1Cc1ccc(cc1)F)CC(=O)N
• InChI: InChI=1S/C17H16FN5O2/c1-25-17-13(3-2-8-20-17)16-21-15(9-14(19)24)22-23(16)10-11-4-6-12(18)7-5-11/h2-8H,9-10H2,1H3,(H2,19,24)
• InChIKey: XRPREMGABCQIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-5-(2-methoxypyridin-3-yl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-5-(2-methoxypyridin-3-yl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-5-(2-methoxypyridin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.180637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3462276
• LogD (pH = 7.4): 2.346378
• Log P: 2.34638
• 摩尔折射率: 111.4766 cm^3
• 极化性: 34.09777 Å^3
• 极化表面积: 95.92 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.13
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 6