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

• ChemBase编号: 671909
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C15H23N5O/c1-4-6-20-11-14(13(2)17-20)10-19(8-9-21)12-15-16-5-7-18(15)3/h4-5,7,11,21H,1,6,8-10,12H2,2-3H3
• InChIKey: AFIYVTPONJSFCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39414722
• LogD (pH = 7.4): 0.38521585
• Log P: 0.41786623
• 摩尔折射率: 95.3417 cm^3
• 极化性: 31.855732 Å^3
• 极化表面积: 59.11 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: 0.13
• LOG S: -1.72
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8