4-methyl-3-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 484937
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H15N5O2S/c1-23-13-6-3-2-5-12(13)21-16(18(23)25)17(24)19-9-11-10-20-22-15(11)14-7-4-8-26-14/h2-8,10H,9H2,1H3,(H,19,24)(H,20,22)
• InChIKey: SAKBWYLVGHQSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 4-methyl-3-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}quinoxaline-2-carboxamide
• 别名: 4-methyl-3-oxo-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.43404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3082056
• LogD (pH = 7.4): 2.3082259
• Log P: 2.3082297
• 摩尔折射率: 100.5384 cm^3
• 极化性: 37.941933 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.52
• LOG S: -3.16
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4