3-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 779213
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(ncc(c1)CCNC(=O)c1cc2NC(=O)CNc2cc1)c1ccccc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-12-22-17-7-6-15(10-18(17)24-19)20(27)21-9-8-14-11-23-25(13-14)16-4-2-1-3-5-16/h1-7,10-11,13,22H,8-9,12H2,(H,21,27)(H,24,26)
• InChIKey: JKODGRJXIOZIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: 3-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869304
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5582839
• LogD (pH = 7.4): 1.5583307
• Log P: 1.5583326
• 摩尔折射率: 106.2601 cm^3
• 极化性: 38.801643 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5