N-(3-acetamido-4-fluorophenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 570869
• 分子式: C17H22FN7O2
• 平均质量: 375.4006832
• 单一同位素质量: 375.1819012
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H22FN7O2/c1-13(26)21-16-10-14(2-3-15(16)18)22-17(27)24-7-4-23(5-8-24)6-9-25-12-19-11-20-25/h2-3,10-12H,4-9H2,1H3,(H,21,26)(H,22,27)
• InChIKey: HLTAIFAROYGCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-fluorophenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-fluorophenyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-fluorophenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.915098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93916374
• LogD (pH = 7.4): 0.044547226
• Log P: 0.09535595
• 摩尔折射率: 112.6871 cm^3
• 极化性: 36.446037 Å^3
• 极化表面积: 95.39 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: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.7
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 5