2-[3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propyl]phenol

• ChemBase编号: 548312
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCc1c(O)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCc1ccccc1O)C
• InChI: InChI=1S/C17H23N3O/c1-3-11-20-13-16(14(2)19-20)12-18-10-6-8-15-7-4-5-9-17(15)21/h3-5,7,9,13,18,21H,1,6,8,10-12H2,2H3
• InChIKey: APTDRAOTUVROIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.7114923
• 摩尔折射率: 97.9131 cm^3
• 极化性: 33.20463 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.340783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17022033
• LogD (pH = 7.4): 1.0427356

Provided by Chembridge

• Log P: 2.38
• LOG S: -1.72
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2