N-butyl-N-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 827689
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCCC)ncn[nH]1
• Canonical SMILES: CCCCN(C(=O)c1ncn[nH]1)Cc1ccccc1F
• InChI: InChI=1S/C14H17FN4O/c1-2-3-8-19(14(20)13-16-10-17-18-13)9-11-6-4-5-7-12(11)15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17,18)
• InChIKey: TWHLSMNBJJXAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1603427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3739738
• LogD (pH = 7.4): 1.3472203
• Log P: 2.4575214
• 摩尔折射率: 75.9711 cm^3
• 极化性: 27.603582 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6