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

• ChemBase编号: 648271
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1nc(ccc1)C)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cccc(n1)C
• InChI: InChI=1S/C23H28N4/c1-16-8-10-19(11-9-16)27-22-13-23(3,4)12-21(20(22)15-25-27)24-14-18-7-5-6-17(2)26-18/h5-11,15,21,24H,12-14H2,1-4H3
• InChIKey: AHOUWNOPYNOKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(4-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(4-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(4-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): 2.0155337
• LogD (pH = 7.4): 3.7074518
• Log P: 4.19043
• 摩尔折射率: 110.4709 cm^3
• 极化性: 43.290726 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: -6.01
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4