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

• ChemBase编号: 717155
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cocc1)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cocc1
• InChI: InChI=1S/C20H22FN3O/c1-20(2)9-18(22-11-14-7-8-25-13-14)17-12-23-24(19(17)10-20)16-5-3-15(21)4-6-16/h3-8,12-13,18,22H,9-11H2,1-2H3
• InChIKey: OPNLVWSRSUFIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(furan-3-ylmethyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N-(furan-3-ylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-N-(3-furylmethyl)-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): 1.3669205
• LogD (pH = 7.4): 3.095136
• Log P: 3.9647865
• 摩尔折射率: 96.2471 cm^3
• 极化性: 37.112217 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: 4.02
• LOG S: -4.47
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 4