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

• ChemBase编号: 549657
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1(c2c(cn1)C(NCc1cc(c(c(c1)OC)OC)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2cc(C)cc(c2)C)cc(c1OC)OC
• InChI: InChI=1S/C25H31N3O3/c1-16-9-17(2)11-19(10-16)28-22-8-6-7-21(20(22)15-27-28)26-14-18-12-23(29-3)25(31-5)24(13-18)30-4/h9-13,15,21,26H,6-8,14H2,1-5H3
• InChIKey: HVIPWRQZXVNJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-dimethylphenyl)-N-(3,4,5-trimethoxybenzyl)-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): 1.9040476
• LogD (pH = 7.4): 3.6006393
• Log P: 4.648602
• 摩尔折射率: 123.9656 cm^3
• 极化性: 48.009983 Å^3
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.64
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 4