3-{[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 682798
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCC(CO)(C)C)CC(C2)(C)C
• Canonical SMILES: OCC(CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C20H28FN3O/c1-19(2)9-17(22-12-20(3,4)13-25)16-11-23-24(18(16)10-19)15-7-5-14(21)6-8-15/h5-8,11,17,22,25H,9-10,12-13H2,1-4H3
• InChIKey: WJVBHVXZQQBUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}-2,2-dimethylpropan-1-ol
• 别名: 3-{[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3178117
• LogD (pH = 7.4): 1.6063628
• Log P: 3.4416008
• 摩尔折射率: 99.0381 cm^3
• 极化性: 38.643345 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -4.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5