N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluorobenzamide

• ChemBase编号: 689018
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(F)cccc1)C1CC1
• Canonical SMILES: O=C(c1ccccc1F)NCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H15FN4O/c15-11-4-2-1-3-10(11)14(20)16-8-7-12-17-13(19-18-12)9-5-6-9/h1-4,9H,5-8H2,(H,16,20)(H,17,18,19)
• InChIKey: HXOODMCUOPXPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluorobenzamide
• IUPAC传统名: N-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
• 别名: N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 8.657402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1076262
• LogD (pH = 7.4): 2.085308
• Log P: 2.1080039
• 摩尔折射率: 73.7736 cm^3
• 极化性: 26.80462 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5