4-(3-oxo-3,4-dihydropyrazin-2-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 635888
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: C(=O)(N1CCN(c2c(=O)[nH]ccn2)CC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc[nH]c1=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O2/c17-16(18,19)11-3-1-2-4-12(11)22-15(26)24-9-7-23(8-10-24)13-14(25)21-6-5-20-13/h1-6H,7-10H2,(H,21,25)(H,22,26)
• InChIKey: HLWSMFDEUGTFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-oxo-3,4-dihydropyrazin-2-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(3-oxo-4H-pyrazin-2-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(3-oxo-3,4-dihydropyrazin-2-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.453451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2251891
• LogD (pH = 7.4): 1.2250867
• Log P: 1.2254303
• 摩尔折射率: 88.9603 cm^3
• 极化性: 31.873707 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.26
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3