2,3-dimethyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 548170
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCc1c(Cn3nccc3)cccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H21N5O/c1-15-16(2)26-21-12-17(8-9-20(21)25-15)22(28)23-13-18-6-3-4-7-19(18)14-27-11-5-10-24-27/h3-12H,13-14H2,1-2H3,(H,23,28)
• InChIKey: OWBUQSPAXVVTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.777111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5127413
• LogD (pH = 7.4): 2.5129387
• Log P: 2.5129414
• 摩尔折射率: 118.7371 cm^3
• 极化性: 42.020996 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.24
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5