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

• ChemBase编号: 616150
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(n[nH]c1CC(=O)N(Cc1ccc(F)cc1)CCCC)c1cnccc1
• Canonical SMILES: CCCCN(C(=O)Cc1[nH]nc(n1)c1cccnc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-3-11-26(14-15-6-8-17(21)9-7-15)19(27)12-18-23-20(25-24-18)16-5-4-10-22-13-16/h4-10,13H,2-3,11-12,14H2,1H3,(H,23,24,25)
• InChIKey: WNSZEZMEYDFBPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.591046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6046972
• LogD (pH = 7.4): 3.4066658
• Log P: 3.6149082
• 摩尔折射率: 113.2767 cm^3
• 极化性: 38.980312 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8