N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}quinoxaline-5-carboxamide

• ChemBase编号: 690799
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)c1c2nccnc2ccc1
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1NC(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C21H19N5O/c1-14-5-3-6-16(11-14)13-26-20(15(2)12-24-26)25-21(27)17-7-4-8-18-19(17)23-10-9-22-18/h3-12H,13H2,1-2H3,(H,25,27)
• InChIKey: BYEIMAUQBVZZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}quinoxaline-5-carboxamide
• 别名: N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.524981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.659371
• LogD (pH = 7.4): 3.6594262
• Log P: 3.65943
• 摩尔折射率: 115.8356 cm^3
• 极化性: 40.37574 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: 2.53
• LOG S: -3.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4