3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 598983
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: n1(c(c(cn1)C(NCc1cc(O)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Oc1cccc(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H20FN3O/c1-13(21-11-15-5-3-8-18(24)9-15)19-12-22-23(14(19)2)17-7-4-6-16(20)10-17/h3-10,12-13,21,24H,11H2,1-2H3
• InChIKey: PFWKOOKVRFLVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 3-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenol
• 别名: 3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.453901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1998631
• LogD (pH = 7.4): 2.9228766
• Log P: 3.587336
• 摩尔折射率: 94.0461 cm^3
• 极化性: 36.061684 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: 2.93
• LOG S: -4.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5