(2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 475673
• 分子式: C15H25N5S
• 平均质量: 307.4575
• 单一同位素质量: 307.18306683
• SMILES: c1(ncnn1CC)CN(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CCn1ncnc1CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C15H25N5S/c1-5-20-15(16-12-17-20)11-19(9-8-18(3)4)10-14-7-6-13(2)21-14/h6-7,12H,5,8-11H2,1-4H3
• InChIKey: IADOXBRSHQRKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2-ethyl-1,2,4-triazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8658837
• LogD (pH = 7.4): 0.6747543
• Log P: 2.3878171
• 摩尔折射率: 101.3317 cm^3
• 极化性: 33.960842 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.42
• LOG S: -2.5
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8