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

• ChemBase编号: 600109
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1(c2c(cn1)C(NCc1nc(ccc1)C)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1cccc(n1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H28N4/c1-16-8-5-6-11-21(16)27-22-13-23(3,4)12-20(19(22)15-25-27)24-14-18-10-7-9-17(2)26-18/h5-11,15,20,24H,12-14H2,1-4H3
• InChIKey: OYONVECLHQWXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(2-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(2-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0156746
• LogD (pH = 7.4): 3.7075558
• Log P: 4.19043
• 摩尔折射率: 110.4709 cm^3
• 极化性: 43.292152 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.76
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4