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

• ChemBase编号: 352164
• 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)c1c3nccnc3ccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C24H23N5O/c1-15-11-16(2)13-17(12-15)29-22-8-4-6-20(19(22)14-27-29)28-24(30)18-5-3-7-21-23(18)26-10-9-25-21/h3,5,7,9-14,20H,4,6,8H2,1-2H3,(H,28,30)
• InChIKey: QDZRYVAWQGKLCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9633312
• LogD (pH = 7.4): 3.9634147
• Log P: 3.9634156
• 摩尔折射率: 116.6955 cm^3
• 极化性: 45.674004 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: 4.45
• LOG S: -6.93
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3