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

• ChemBase编号: 555170
• 分子式: C24H22FN5O
• 平均质量: 415.4627832
• 单一同位素质量: 415.18083857
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1c2nccnc2ccc1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C24H22FN5O/c1-24(2)12-20(29-23(31)17-7-4-8-19-22(17)27-10-9-26-19)18-14-28-30(21(18)13-24)16-6-3-5-15(25)11-16/h3-11,14,20H,12-13H2,1-2H3,(H,29,31)
• InChIKey: NJFURZIHAHWYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.526573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6662617
• LogD (pH = 7.4): 3.66634
• Log P: 3.666341
• 摩尔折射率: 115.8532 cm^3
• 极化性: 45.452194 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: 4.84
• LOG S: -7.02
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3