6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 720780
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: c12c(cnn1c1ccccc1)C(CC(C2)(C)C)N
• Canonical SMILES: NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C15H19N3/c1-15(2)8-13(16)12-10-17-18(14(12)9-15)11-6-4-3-5-7-11/h3-7,10,13H,8-9,16H2,1-2H3
• InChIKey: BCTRMQIBWIWQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-phenyl-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): -0.44175842
• LogD (pH = 7.4): 0.63796896
• Log P: 2.5247855
• 摩尔折射率: 74.1301 cm^3
• 极化性: 29.215294 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: 3.11
• LOG S: -2.61
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 1