2-[4-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 324821
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1(c2c(cn1)C(NCc1ccc(cc1)OCCO)CCC2)c1c(F)cccc1
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c23-19-4-1-2-6-22(19)26-21-7-3-5-20(18(21)15-25-26)24-14-16-8-10-17(11-9-16)28-13-12-27/h1-2,4,6,8-11,15,20,24,27H,3,5,7,12-14H2
• InChIKey: BIAMDNVNEKGNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenoxy]ethanol
• 别名: 2-[4-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48907882
• LogD (pH = 7.4): 2.107088
• Log P: 3.3897016
• 摩尔折射率: 107.4655 cm^3
• 极化性: 41.552242 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7