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

• ChemBase编号: 579271
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1nc3c(nc1C)cccc3)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1nc2ccccc2nc1C
• InChI: InChI=1S/C26H29N5O/c1-17-24(30-22-8-6-5-7-21(22)29-17)16-27-23-13-26(2,3)14-25-20(23)15-28-31(25)18-9-11-19(32-4)12-10-18/h5-12,15,23,27H,13-14,16H2,1-4H3
• InChIKey: OOQSQJBUYBCIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[(3-methylquinoxalin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[(3-methylquinoxalin-2-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9140615
• LogD (pH = 7.4): 3.5986633
• Log P: 4.0628424
• 摩尔折射率: 125.4422 cm^3
• 极化性: 50.669186 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.61
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4