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

• ChemBase编号: 477370
• 分子式: C22H23ClFN3O
• 平均质量: 399.8889232
• 单一同位素质量: 399.15136827
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc(c(cc1)O)Cl)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H23ClFN3O/c1-22(2)10-19(25-12-14-6-7-21(28)18(23)8-14)17-13-26-27(20(17)11-22)16-5-3-4-15(24)9-16/h3-9,13,19,25,28H,10-12H2,1-2H3
• InChIKey: MECPDPIYPBJETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol
• IUPAC传统名: 2-chloro-4-({[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenol
• 别名: 2-chloro-4-({[1-(3-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: 7.6499653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.381262
• LogD (pH = 7.4): 3.9242558
• Log P: 4.1763234
• 摩尔折射率: 110.5194 cm^3
• 极化性: 42.740158 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: 4.86
• LOG S: -5.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4