N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,2,3-trimethylquinoxaline-6-carboxamide

• ChemBase编号: 414922
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C21H27N5O/c1-12(2)26-16(6)18(15(5)24-26)11-25(7)21(27)17-8-9-19-20(10-17)23-14(4)13(3)22-19/h8-10,12H,11H2,1-7H3
• InChIKey: NMHBUKHYLWPYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1145687
• LogD (pH = 7.4): 2.116435
• Log P: 2.116459
• 摩尔折射率: 117.9298 cm^3
• 极化性: 41.46839 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.01
• LOG S: -3.58
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4