4-[benzyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]butan-1-ol

• ChemBase编号: 383116
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ccccc1)CCCCO
• Canonical SMILES: OCCCCN(Cc1cn(nc1C)CC=C)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-3-11-22-16-19(17(2)20-22)15-21(12-7-8-13-23)14-18-9-5-4-6-10-18/h3-6,9-10,16,23H,1,7-8,11-15H2,2H3
• InChIKey: MKHYMGXGQUBRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[benzyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]butan-1-ol
• IUPAC传统名: 4-[benzyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amino]butan-1-ol
• 别名: 4-[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](benzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.092487745
• LogD (pH = 7.4): 1.8639113
• Log P: 2.816816
• 摩尔折射率: 107.6732 cm^3
• 极化性: 36.985847 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.57
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 10