[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 790440
• 分子式: C12H19N5S
• 平均质量: 265.37776
• 单一同位素质量: 265.13611663
• SMILES: c1(ncnn1CC)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CCn1ncnc1CN(CCc1scnc1C)C
• InChI: InChI=1S/C12H19N5S/c1-4-17-12(13-8-15-17)7-16(3)6-5-11-10(2)14-9-18-11/h8-9H,4-7H2,1-3H3
• InChIKey: DWTJXCWNOQISTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27298498
• LogD (pH = 7.4): 0.92931634
• Log P: 1.0216941
• 摩尔折射率: 85.8158 cm^3
• 极化性: 27.810394 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -0.78
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6