[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 688676
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(ncnn1CC)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1ncnn1CC)Cc1ccc(s1)C
• InChI: InChI=1S/C14H20N4S/c1-4-8-17(9-13-7-6-12(3)19-13)10-14-15-11-16-18(14)5-2/h4,6-7,11H,1,5,8-10H2,2-3H3
• InChIKey: ATZFCHJNBGCJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4298217
• LogD (pH = 7.4): 3.0807123
• Log P: 3.1004226
• 摩尔折射率: 92.4753 cm^3
• 极化性: 30.350353 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.79
• LOG S: -2.59
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7