N,2,3-trimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 539392
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H21N5O/c1-15-16(2)25-21-13-18(7-10-20(21)24-15)22(28)26(3)14-17-5-8-19(9-6-17)27-12-4-11-23-27/h4-13H,14H2,1-3H3
• InChIKey: QCQUXZJIJFVYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3-trimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: N,2,3-trimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}quinoxaline-6-carboxamide
• 别名: N,2,3-trimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6699698
• LogD (pH = 7.4): 2.6701012
• Log P: 2.6701028
• 摩尔折射率: 108.4795 cm^3
• 极化性: 42.79435 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: 2.16
• LOG S: -3.75
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4