N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]quinoxaline-6-carboxamide

• ChemBase编号: 618054
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc3nccnc3cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C24H23N5O/c1-15-5-3-7-22(16(15)2)29-23-8-4-6-19(18(23)14-27-29)28-24(30)17-9-10-20-21(13-17)26-12-11-25-20/h3,5,7,9-14,19H,4,6,8H2,1-2H3,(H,28,30)
• InChIKey: UINPLWUEBIUEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]quinoxaline-6-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]quinoxaline-6-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.769168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9633176
• LogD (pH = 7.4): 3.9634144
• Log P: 3.9634156
• 摩尔折射率: 116.6955 cm^3
• 极化性: 45.66915 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3