1-(2,3-dimethylphenyl)-N-[(3-methylquinoxalin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 589549
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: n1(c2c(cn1)C(NCc1nc3c(nc1C)cccc3)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1nc2ccccc2nc1CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C25H27N5/c1-16-8-6-12-24(17(16)2)30-25-13-7-11-20(19(25)14-27-30)26-15-23-18(3)28-21-9-4-5-10-22(21)29-23/h4-6,8-10,12,14,20,26H,7,11,13,15H2,1-3H3
• InChIKey: XSDPRAUCOWECDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6091688
• LogD (pH = 7.4): 4.2626925
• Log P: 4.6602902
• 摩尔折射率: 120.0377 cm^3
• 极化性: 48.031494 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.79
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4