2-{5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 577546
• 分子式: C14H13ClFN7O
• 平均质量: 349.7507232
• 单一同位素质量: 349.08541397
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1nc(n[nH]1)Cl)c1cc(F)ccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1[nH]nc(n1)Cl)c1cccc(c1)F
• InChI: InChI=1S/C14H13ClFN7O/c15-14-19-11(20-21-14)4-5-13-18-12(7-10(17)24)22-23(13)9-3-1-2-8(16)6-9/h1-3,6H,4-5,7H2,(H2,17,24)(H,19,20,21)
• InChIKey: BIKNOVHOARDUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.875305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8747628
• LogD (pH = 7.4): 1.8611342
• Log P: 1.8750257
• 摩尔折射率: 88.15 cm^3
• 极化性: 32.28766 Å^3
• 极化表面积: 115.37 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.77
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 6