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

• ChemBase编号: 426598
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: n1(c2c(cn1)C(NCc1c(c(cc(c1)Cl)OC)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1c(CNC2CCCc3c2cnn3c2cc(C)cc(c2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C24H28ClN3O2/c1-15-8-16(2)10-19(9-15)28-22-7-5-6-21(20(22)14-27-28)26-13-17-11-18(25)12-23(29-3)24(17)30-4/h8-12,14,21,26H,5-7,13H2,1-4H3
• InChIKey: RISWUGNNSZNSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(5-chloro-2,3-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): 3.0336506
• LogD (pH = 7.4): 4.7623067
• Log P: 5.410318
• 摩尔折射率: 122.3072 cm^3
• 极化性: 47.344055 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.23
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4