{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 525979
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1ncn[nH]1)C
• Canonical SMILES: Cc1nn(cc1CNC(c1ncn[nH]1)C)CC=C
• InChI: InChI=1S/C12H18N6/c1-4-5-18-7-11(9(2)17-18)6-13-10(3)12-14-8-15-16-12/h4,7-8,10,13H,1,5-6H2,2-3H3,(H,14,15,16)
• InChIKey: SVWVADPZEPTBJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.243508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35563222
• LogD (pH = 7.4): 0.6797294
• Log P: 0.62698627
• 摩尔折射率: 83.2586 cm^3
• 极化性: 26.746754 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.01
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6