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

• ChemBase编号: 589332
• 分子式: C15H14ClFN6O
• 平均质量: 348.7626632
• 单一同位素质量: 348.090165
• SMILES: n1(c(nc(n1)CC(=O)N)Cn1cncc1)Cc1c(Cl)cccc1F
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1c(F)cccc1Cl)Cn1ccnc1
• InChI: InChI=1S/C15H14ClFN6O/c16-11-2-1-3-12(17)10(11)7-23-15(8-22-5-4-19-9-22)20-14(21-23)6-13(18)24/h1-5,9H,6-8H2,(H2,18,24)
• InChIKey: VERWIZMAFLTUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96495503
• LogD (pH = 7.4): 1.5375345
• Log P: 1.6047258
• 摩尔折射率: 98.3511 cm^3
• 极化性: 32.354107 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.12
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6