({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 659162
• 分子式: C16H23ClN6S
• 平均质量: 366.91202
• 单一同位素质量: 366.13934345
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1c(nn(c1)C)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C16H23ClN6S/c1-6-7-23-15(18-19-16(23)24-11-12(2)17)10-21(4)8-14-9-22(5)20-13(14)3/h6,9H,1-2,7-8,10-11H2,3-5H3
• InChIKey: CMJUGEWOEWFMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7650104
• LogD (pH = 7.4): 2.160018
• Log P: 2.168311
• 摩尔折射率: 115.5799 cm^3
• 极化性: 38.708233 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -4.31
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9