N-butyl-N-[(2-fluorophenyl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase编号: 589629
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1c(n[nH]c1CCC(=O)N(Cc1c(F)cccc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)CCc1[nH]nc(n1)C)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN4O/c1-3-4-11-22(12-14-7-5-6-8-15(14)18)17(23)10-9-16-19-13(2)20-21-16/h5-8H,3-4,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: NMKQTIKUSYCEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• 别名: N-butyl-N-(2-fluorobenzyl)-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.288045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9679165
• LogD (pH = 7.4): 2.962686
• Log P: 2.9681137
• 摩尔折射率: 89.1961 cm^3
• 极化性: 33.22192 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8