[(5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 626385
• 分子式: C15H19N5S2
• 平均质量: 333.47486
• 单一同位素质量: 333.10818763
• SMILES: c1(nnn(c1)Cc1sc(nc1C)C)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nnn(c1)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C15H19N5S2/c1-10-15(22-11(2)16-10)8-20-7-13(17-18-20)14-5-12(9-21-14)6-19(3)4/h5,7,9H,6,8H2,1-4H3
• InChIKey: PMTMXYDHKFURLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25811762
• LogD (pH = 7.4): 1.5100824
• Log P: 2.5419908
• 摩尔折射率: 102.1525 cm^3
• 极化性: 35.57724 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: 2.08
• LOG S: -2.4
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5