1-(3-fluorophenyl)-6,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 568316
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1oc(cc1)C)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1ccc(o1)C
• InChI: InChI=1S/C21H24FN3O/c1-14-7-8-17(26-14)12-23-19-10-21(2,3)11-20-18(19)13-24-25(20)16-6-4-5-15(22)9-16/h4-9,13,19,23H,10-12H2,1-3H3
• InChIKey: JZCNMBCKWYHGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(5-methyl-2-furyl)methyl]-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): 1.9000384
• LogD (pH = 7.4): 3.5941758
• Log P: 4.084349
• 摩尔折射率: 101.2743 cm^3
• 极化性: 38.880966 Å^3
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.54
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 4