N-(2-chloro-4-fluoro-5-methylphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 717601
• 分子式: C16H17ClFN5O2
• 平均质量: 365.7898832
• 单一同位素质量: 365.10548071
• SMILES: C(=O)(N1CCN(c2c(=O)[nH]ccn2)CC1)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc[nH]c1=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C16H17ClFN5O2/c1-10-8-13(11(17)9-12(10)18)21-16(25)23-6-4-22(5-7-23)14-15(24)20-3-2-19-14/h2-3,8-9H,4-7H2,1H3,(H,20,24)(H,21,25)
• InChIKey: CIELBBAGGBFBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.454748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6075087
• LogD (pH = 7.4): 1.6074073
• Log P: 1.6077497
• 摩尔折射率: 93.049 cm^3
• 极化性: 34.08226 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.12
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2