1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride

• ChemBase编号: 55423
• 分子式: C15H19ClFN3
• 平均质量: 295.7828632
• 单一同位素质量: 295.12515352
• SMILES: C1C(Cc2c(C1N)cnn2c1cccc(c1)F)(C)C.Cl
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2N.Cl
• InChI: InChI=1S/C15H18FN3.ClH/c1-15(2)7-13(17)12-9-18-19(14(12)8-15)11-5-3-4-10(16)6-11;/h3-6,9,13H,7-8,17H2,1-2H3;1H
• InChIKey: ZRRJEOAHFIFYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine hydrochloride
• 别名: 1-(3-Fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride

登记号

• MDL号: MFCD15146559
• PubChem SID: 162060186
• PubChem CID: 50998501

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29904518
• LogD (pH = 7.4): 0.78074366
• Log P: 2.6674874
• 摩尔折射率: 74.3465 cm^3
• 极化性: 28.818277 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