4-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol

• ChemBase编号: 444141
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1ccc(cc1)O)CC(C2)(C)C
• Canonical SMILES: Oc1ccc(cc1)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O/c1-22(2)11-20(24-13-15-3-9-18(27)10-4-15)19-14-25-26(21(19)12-22)17-7-5-16(23)6-8-17/h3-10,14,20,24,27H,11-13H2,1-2H3
• InChIKey: LZKJQCKRGUXTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.573911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5710291
• LogD (pH = 7.4): 3.1448503
• Log P: 4.2013793
• 摩尔折射率: 105.7146 cm^3
• 极化性: 40.85643 Å^3
• 极化表面积: 50.08 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: 2
• Log P: 4.18
• LOG S: -5.08
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4