N-{1-[1-(3-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

• ChemBase编号: 504304
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: c1(n(nc(n1)CCOC)c1cc(F)ccc1)C(NC(=O)C)C(C)C
• Canonical SMILES: COCCc1nn(c(n1)C(C(C)C)NC(=O)C)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN4O2/c1-11(2)16(19-12(3)23)17-20-15(8-9-24-4)21-22(17)14-7-5-6-13(18)10-14/h5-7,10-11,16H,8-9H2,1-4H3,(H,19,23)
• InChIKey: MCGRDBIOBWKDJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5193663
• LogD (pH = 7.4): 2.5193713
• Log P: 2.5193756
• 摩尔折射率: 90.3211 cm^3
• 极化性: 34.59741 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.34
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7