2-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-4-methoxyphenol

• ChemBase编号: 408112
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: n1(c(c(cn1)C(NCc1c(ccc(c1)OC)O)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C)O
• InChI: InChI=1S/C20H22FN3O2/c1-13(22-11-15-9-18(26-3)7-8-20(15)25)19-12-23-24(14(19)2)17-6-4-5-16(21)10-17/h4-10,12-13,22,25H,11H2,1-3H3
• InChIKey: JUGLVCNPMOBOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-4-methoxyphenol
• IUPAC传统名: 2-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]-4-methoxyphenol
• 别名: 2-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.537802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6170107
• LogD (pH = 7.4): 2.0941803
• Log P: 3.0483317
• 摩尔折射率: 100.5093 cm^3
• 极化性: 38.57711 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: 2.98
• LOG S: -4.2
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5