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

• ChemBase编号: 560383
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2cc(C)cc(c2)C)ccc1OC
• InChI: InChI=1S/C24H29N3O2/c1-16-10-17(2)12-19(11-16)27-22-7-5-6-21(20(22)15-26-27)25-14-18-8-9-23(28-3)24(13-18)29-4/h8-13,15,21,25H,5-7,14H2,1-4H3
• InChIKey: QVDGTXQIVVFRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(3,4-dimethoxybenzyl)-1-(3,5-dimethylphenyl)-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): 1.9790905
• LogD (pH = 7.4): 3.6416833
• Log P: 4.806273
• 摩尔折射率: 117.5024 cm^3
• 极化性: 45.506523 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: 4.12
• LOG S: -5.35
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4