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

• ChemBase编号: 788314
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1(c2c(cn1)C(NCc1c(c(OC)ccc1)OC)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: COc1cccc(c1OC)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H29N3O2/c1-16-11-12-19(13-17(16)2)27-22-9-6-8-21(20(22)15-26-27)25-14-18-7-5-10-23(28-3)24(18)29-4/h5,7,10-13,15,21,25H,6,8-9,14H2,1-4H3
• InChIKey: RROSWBKVAQQGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-1-(3,4-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): 2.3014522
• LogD (pH = 7.4): 4.035731
• Log P: 4.806273
• 摩尔折射率: 117.5024 cm^3
• 极化性: 45.505085 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: 4.07
• LOG S: -5.26
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4