N-[(2-fluorophenyl)methyl]-2-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)acetamide

• ChemBase编号: 539326
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1(ncnc1)c1c(CNCC(=O)NCc2c(F)cccc2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCc1ccccc1n1ncnc1
• InChI: InChI=1S/C18H18FN5O/c19-16-7-3-1-5-14(16)10-22-18(25)11-20-9-15-6-2-4-8-17(15)24-13-21-12-23-24/h1-8,12-13,20H,9-11H2,(H,22,25)
• InChIKey: NPMBESNYVAHWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-({[2-(1,2,4-triazol-1-yl)phenyl]methyl}amino)acetamide
• 别名: N-(2-fluorobenzyl)-2-{[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.41681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9378258
• LogD (pH = 7.4): 0.785984
• Log P: 1.6927854
• 摩尔折射率: 94.4743 cm^3
• 极化性: 35.865013 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7