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

• ChemBase编号: 603534
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: c1(c(nn(c1)CC=C)C)CNCCSc1ncn[nH]1
• Canonical SMILES: Cc1nn(cc1CNCCSc1ncn[nH]1)CC=C
• InChI: InChI=1S/C12H18N6S/c1-3-5-18-8-11(10(2)17-18)7-13-4-6-19-12-14-9-15-16-12/h3,8-9,13H,1,4-7H2,2H3,(H,14,15,16)
• InChIKey: OSEQDWDDYHXJCE-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}[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.2212553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5225358
• LogD (pH = 7.4): -0.21217284
• Log P: -0.07949276
• 摩尔折射率: 91.3495 cm^3
• 极化性: 29.820892 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.23
• LOG S: -1.27
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8