N-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}ethyl)acetamide

• ChemBase编号: 625787
• 分子式: C16H17ClFN7O
• 平均质量: 377.8038832
• 单一同位素质量: 377.1167141
• SMILES: n1(nc(nc1CCNC(=O)C)Cn1ncnc1)Cc1c(Cl)cccc1F
• Canonical SMILES: CC(=O)NCCc1nc(nn1Cc1c(F)cccc1Cl)Cn1ncnc1
• InChI: InChI=1S/C16H17ClFN7O/c1-11(26)20-6-5-16-22-15(8-24-10-19-9-21-24)23-25(16)7-12-13(17)3-2-4-14(12)18/h2-4,9-10H,5-8H2,1H3,(H,20,26)
• InChIKey: ILHGGLGLVFLQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{2-[(2-chloro-6-fluorophenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl}ethyl)acetamide
• 别名: N-{2-[1-(2-chloro-6-fluorobenzyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.03

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.856507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2596285
• LogD (pH = 7.4): 1.2598566
• Log P: 1.2598596
• 摩尔折射率: 117.9137 cm^3
• 极化性: 35.169228 Å^3
• 极化表面积: 90.52 Å^2