2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)acetamide

• ChemBase编号: 857789
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nc(c(c1C)CC(=O)NC1c2nccnc2CCC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC1CCCc2c1nccn2
• InChI: InChI=1S/C21H23N5O/c1-14-17(15(2)26(25-14)16-7-4-3-5-8-16)13-20(27)24-19-10-6-9-18-21(19)23-12-11-22-18/h3-5,7-8,11-12,19H,6,9-10,13H2,1-2H3,(H,24,27)
• InChIKey: VGUOCQPIFOTHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(5,6,7,8-tetrahydro-5-quinoxalinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.1762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8290638
• LogD (pH = 7.4): 1.8299637
• Log P: 1.8299758
• 摩尔折射率: 103.7971 cm^3
• 极化性: 40.177555 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: 2.49
• LOG S: -3.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4