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

• ChemBase编号: 864532
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)OC)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: COc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccccc2C)ccc1OC
• InChI: InChI=1S/C25H31N3O2/c1-17-8-6-7-9-21(17)28-22-14-25(2,3)13-20(19(22)16-27-28)26-15-18-10-11-23(29-4)24(12-18)30-5/h6-12,16,20,26H,13-15H2,1-5H3
• InChIKey: MGAKNPMPBZHIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(3,4-dimethoxybenzyl)-6,6-dimethyl-1-(2-methylphenyl)-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): 1.9975382
• LogD (pH = 7.4): 3.6281765
• Log P: 4.879918
• 摩尔折射率: 121.4849 cm^3
• 极化性: 47.430958 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.32
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4