[2-(1H-imidazol-4-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 614428
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1nc[nH]c1
• Canonical SMILES: Cc1nn(cc1CNCCc1c[nH]cn1)CC=C
• InChI: InChI=1S/C13H19N5/c1-3-6-18-9-12(11(2)17-18)7-14-5-4-13-8-15-10-16-13/h3,8-10,14H,1,4-7H2,2H3,(H,15,16)
• InChIKey: UZJOYUFLZJIFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-4-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(1H-imidazol-4-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.453794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.902253
• LogD (pH = 7.4): -0.9696206
• Log P: 0.7465624
• 摩尔折射率: 83.7082 cm^3
• 极化性: 27.55845 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.31
• LOG S: -1.56
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7