N-(3-chloro-4-fluorophenyl)-3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-3-oxopropanamide

• ChemBase编号: 688026
• 分子式: C18H16ClFN6O2
• 平均质量: 402.8100432
• 单一同位素质量: 402.10072968
• SMILES: c1(N2CCN(C(=O)CC(=O)Nc3cc(c(cc3)F)Cl)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)CC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H16ClFN6O2/c19-13-9-12(1-2-14(13)20)24-16(27)10-17(28)25-5-7-26(8-6-25)18-15(11-21)22-3-4-23-18/h1-4,9H,5-8,10H2,(H,24,27)
• InChIKey: MPLNHFLNEKXQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-3-oxopropanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.092589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6296397
• LogD (pH = 7.4): 1.6296389
• Log P: 1.6296397
• 摩尔折射率: 101.7998 cm^3
• 极化性: 37.41177 Å^3
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -3.17
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 4