2-{[(4-fluorophenyl)methyl]({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino}butan-1-ol

• ChemBase编号: 543964
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(c(n(nc1)CC=C)C)CN(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: C=CCn1ncc(c1C)CN(C(CO)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O/c1-4-10-23-15(3)17(11-21-23)13-22(19(5-2)14-24)12-16-6-8-18(20)9-7-16/h4,6-9,11,19,24H,1,5,10,12-14H2,2-3H3
• InChIKey: AJBZLXDWTNEGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl]({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino}butan-1-ol
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl]({[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amino}butan-1-ol
• 别名: 2-[[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl](4-fluorobenzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7984331
• LogD (pH = 7.4): 2.5718205
• Log P: 3.3894842
• 摩尔折射率: 107.8806 cm^3
• 极化性: 36.612717 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.4
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9