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

• ChemBase编号: 727353
• 分子式: C14H23ClN4S
• 平均质量: 314.87722
• 单一同位素质量: 314.13319544
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(CC(C)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(CC(C)C)C
• InChI: InChI=1S/C14H23ClN4S/c1-6-7-19-13(9-18(5)8-11(2)3)16-17-14(19)20-10-12(4)15/h6,11H,1,4,7-10H2,2-3,5H3
• InChIKey: CFZMOHYWEAZEBF-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)(methyl)(2-methylpropyl)amine
• 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)(methyl)(2-methylpropyl)amine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)isobutyl(methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3130864
• LogD (pH = 7.4): 2.866977
• Log P: 3.128911
• 摩尔折射率: 91.2166 cm^3
• 极化性: 34.300106 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.56
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8