2-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 460986
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: n1(c(c(cn1)C(NCc1c(O)cccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccccc1O)C
• InChI: InChI=1S/C19H19F2N3O/c1-12(22-10-14-5-3-4-6-19(14)25)16-11-23-24(13(16)2)18-8-7-15(20)9-17(18)21/h3-9,11-12,22,25H,10H2,1-2H3
• InChIKey: MXRIODPLGKPHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 2-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenol
• 别名: 2-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.265132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90289587
• LogD (pH = 7.4): 2.3336432
• Log P: 3.0885704
• 摩尔折射率: 94.2625 cm^3
• 极化性: 35.72865 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.64
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5