N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 781254
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1n(c2c(c1CNC(=O)c1cc3nc(c(nc3cc1)C)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H21N5O/c1-4-26-20-8-6-5-7-16(20)19(25-26)12-22-21(27)15-9-10-17-18(11-15)24-14(3)13(2)23-17/h5-11H,4,12H2,1-3H3,(H,22,27)
• InChIKey: XWKKWTMBZIXXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.583886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2455451
• LogD (pH = 7.4): 2.245625
• Log P: 2.245626
• 摩尔折射率: 114.6786 cm^3
• 极化性: 41.798615 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.24
• LOG S: -5.7
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4