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

• ChemBase编号: 612220
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: n1(c2c(cn1)C(CC(C2)(C)C)N)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2N
• InChI: InChI=1S/C16H21N3/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
• InChIKey: SVVHDHYXOWBXMA-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
• IUPAC传统名: 6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.1
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 1