[5-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 709079
• 分子式: C24H27F2N3O2
• 平均质量: 427.4868864
• 单一同位素质量: 427.20713356
• SMILES: n1(c2c(cn1)C(NCc1cc(c(OC(C)C)cc1)CO)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: OCc1cc(CNC2CCCc3c2cnn3c2cc(F)cc(c2)F)ccc1OC(C)C
• InChI: InChI=1S/C24H27F2N3O2/c1-15(2)31-24-7-6-16(8-17(24)14-30)12-27-22-4-3-5-23-21(22)13-28-29(23)20-10-18(25)9-19(26)11-20/h6-11,13,15,22,27,30H,3-5,12,14H2,1-2H3
• InChIKey: UHDWDJSPUSJWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [5-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)-2-isopropoxyphenyl]methanol
• 别名: [5-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-isopropoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.671855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3578603
• LogD (pH = 7.4): 2.996018
• Log P: 4.2285385
• 摩尔折射率: 117.3729 cm^3
• 极化性: 44.892807 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: 3.74
• LOG S: -5.77
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6