4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide

• ChemBase编号: 487102
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2nc3c(nc2)cccc3)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C22H21N5O/c1-15-12-16(2)27(25-15)19-10-8-17(9-11-19)22(28)26(3)14-18-13-23-20-6-4-5-7-21(20)24-18/h4-13H,14H2,1-3H3
• InChIKey: FYJNINZJCHOLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(2-quinoxalinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8184226
• LogD (pH = 7.4): 2.8197489
• Log P: 2.8197658
• 摩尔折射率: 108.5155 cm^3
• 极化性: 42.791615 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: 2.11
• LOG S: -3.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4