2-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-4-fluorophenol

• ChemBase编号: 604634
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(ccc(c1)F)O)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cc(F)ccc1O
• InChI: InChI=1S/C18H26FN3O2/c1-5-22-14(3)17(13(2)20-22)12-21(8-9-24-4)11-15-10-16(19)6-7-18(15)23/h6-7,10,23H,5,8-9,11-12H2,1-4H3
• InChIKey: UHFCNGABRXJCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-4-fluorophenol
• IUPAC传统名: 2-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-4-fluorophenol
• 别名: 2-{[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino]methyl}-4-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.657994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2170487
• LogD (pH = 7.4): 1.8855165
• Log P: 2.1133761
• 摩尔折射率: 105.8473 cm^3
• 极化性: 35.5473 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.28
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8