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

• ChemBase编号: 336175
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: n1(c2c(cn1)C(NCc1c(c(OCC)ccc1)O)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CCOc1cccc(c1O)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H23F2N3O2/c1-2-29-21-8-3-5-14(22(21)28)12-25-19-6-4-7-20-18(19)13-26-27(20)17-10-15(23)9-16(24)11-17/h3,5,8-11,13,19,25,28H,2,4,6-7,12H2,1H3
• InChIKey: DKULIZWEJCCNDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.624055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2115858
• LogD (pH = 7.4): 2.6243777
• Log P: 3.6497467
• 摩尔折射率: 108.1191 cm^3
• 极化性: 41.212303 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.04
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4