4-[4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 360894
• 分子式: C26H28FN3O
• 平均质量: 417.5184232
• 单一同位素质量: 417.22164075
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1ccc(C#CCCO)cc1)CC(C2)(C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C26H28FN3O/c1-26(2)15-24(28-17-20-11-9-19(10-12-20)6-3-4-13-31)23-18-29-30(25(23)16-26)22-8-5-7-21(27)14-22/h5,7-12,14,18,24,28,31H,4,13,15-17H2,1-2H3
• InChIKey: WBKDBCWAZWVIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-[4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8606231
• LogD (pH = 7.4): 3.4293473
• Log P: 4.8196964
• 摩尔折射率: 120.9365 cm^3
• 极化性: 47.13793 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7