N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 589273
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCc1n[nH]c(c1)COC)c2
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H19N5O2/c1-10-11(2)20-16-6-12(4-5-15(16)19-10)17(23)18-8-13-7-14(9-24-3)22-21-13/h4-7H,8-9H2,1-3H3,(H,18,23)(H,21,22)
• InChIKey: OSFVRCKNRMOIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.77827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54192674
• LogD (pH = 7.4): 0.54202276
• Log P: 0.54204196
• 摩尔折射率: 89.8309 cm^3
• 极化性: 35.026978 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.28
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5