2-{2-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 455960
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: n1(ncc(c1)CN(Cc1c(OCCO)cccc1)C)c1ccc(cc1)F
• Canonical SMILES: OCCOc1ccccc1CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H22FN3O2/c1-23(15-17-4-2-3-5-20(17)26-11-10-25)13-16-12-22-24(14-16)19-8-6-18(21)7-9-19/h2-9,12,14,25H,10-11,13,15H2,1H3
• InChIKey: NRHLFQRPZVRQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}ethanol
• 别名: 2-(2-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3411567
• LogD (pH = 7.4): 2.8165977
• Log P: 3.019863
• 摩尔折射率: 100.5469 cm^3
• 极化性: 38.669796 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: 2.74
• LOG S: -3.12
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8