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

• ChemBase编号: 517953
• 分子式: C15H18FN3
• 平均质量: 259.3219232
• 单一同位素质量: 259.14847581
• SMILES: c12c(cnn1c1ccc(cc1)F)C(CC(C2)(C)C)N
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2N
• InChI: InChI=1S/C15H18FN3/c1-15(2)7-13(17)12-9-18-19(14(12)8-15)11-5-3-10(16)4-6-11/h3-6,9,13H,7-8,17H2,1-2H3
• InChIKey: QDFPDGVKOFDMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-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): -0.2990561
• LogD (pH = 7.4): 0.78067315
• Log P: 2.6674874
• 摩尔折射率: 74.3465 cm^3
• 极化性: 28.815779 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: 3.16
• LOG S: -2.78
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 1