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

• ChemBase编号: 642088
• 分子式: C13H21N5S
• 平均质量: 279.40434
• 单一同位素质量: 279.1517667
• SMILES: c1(nc(sc1C)C)C(N(Cc1ncnn1CC)C)C
• Canonical SMILES: CCn1ncnc1CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C13H21N5S/c1-6-18-12(14-8-15-18)7-17(5)9(2)13-10(3)19-11(4)16-13/h8-9H,6-7H2,1-5H3
• InChIKey: XNXPLIZZCKUQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7359077
• LogD (pH = 7.4): 1.8860906
• Log P: 1.8883849
• 摩尔折射率: 90.0435 cm^3
• 极化性: 29.646471 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.67
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5