N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 787982
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C20H25N5O/c1-6-9-25-15(5)17(14(4)24-25)11-21-20(26)16-7-8-18-19(10-16)23-13(3)12(2)22-18/h7-8,10H,6,9,11H2,1-5H3,(H,21,26)
• InChIKey: XSMHGFMEQPGNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.682747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9967194
• LogD (pH = 7.4): 1.9987047
• Log P: 1.9987301
• 摩尔折射率: 113.1383 cm^3
• 极化性: 39.62517 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5