6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride

• ChemBase编号: 55422
• 分子式: C16H22ClN3
• 平均质量: 291.81898
• 单一同位素质量: 291.1502254
• SMILES: C1C(Cc2c(C1N)cnn2c1ccccc1C)(C)C.Cl
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2N.Cl
• InChI: InChI=1S/C16H21N3.ClH/c1-11-6-4-5-7-14(11)19-15-9-16(2,3)8-13(17)12(15)10-18-19;/h4-7,10,13H,8-9,17H2,1-3H3;1H
• InChIKey: GINFOOVOHGEONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride
• IUPAC传统名: 6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine hydrochloride
• 别名: 6,6-Dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride

登记号

• MDL号: MFCD15146558
• PubChem SID: 162060185
• PubChem CID: 50998500

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.07169409
• LogD (pH = 7.4): 1.1515906
• Log P: 3.0382068
• 摩尔折射率: 79.1713 cm^3
• 极化性: 30.980898 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false