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

• ChemBase编号: 391634
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1c(c(OC)ccc1)OC)CC(C2)(C)C
• Canonical SMILES: COc1cccc(c1OC)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O2/c1-17-9-11-19(12-10-17)28-22-14-25(2,3)13-21(20(22)16-27-28)26-15-18-7-6-8-23(29-4)24(18)30-5/h6-12,16,21,26H,13-15H2,1-5H3
• InChIKey: XQHUDXPOXVLTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Log P: 4.879918
• 摩尔折射率: 121.4849 cm^3
• 极化性: 47.429794 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2898352
• LogD (pH = 7.4): 4.0189247

Provided by Chembridge

• Log P: 4.66
• LOG S: -5.67
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1