N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 743003
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCCc1n(ncc1)C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCc1ccnn1C
• InChI: InChI=1S/C15H15N5O3/c1-20-10(5-7-17-20)4-6-16-13(21)9-2-3-11-12(8-9)19-15(23)14(22)18-11/h2-3,5,7-8H,4,6H2,1H3,(H,16,21)(H,18,22)(H,19,23)
• InChIKey: UZODNABODZUFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032086
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16191405
• LogD (pH = 7.4): -0.16274624
• Log P: -0.16178319
• 摩尔折射率: 97.1692 cm^3
• 极化性: 30.44132 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.08
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4