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

• ChemBase编号: 674781
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NC(Cn1nccc1)c1ccccc1)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H19N5O2/c26-19-12-21-16-8-7-15(11-17(16)23-19)20(27)24-18(13-25-10-4-9-22-25)14-5-2-1-3-6-14/h1-11,18,21H,12-13H2,(H,23,26)(H,24,27)
• InChIKey: XCENRQOYZANCEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.86831
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4730614
• LogD (pH = 7.4): 1.4731978
• Log P: 1.4732008
• 摩尔折射率: 115.806 cm^3
• 极化性: 38.132877 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: 2.17
• LOG S: -3.69
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5