dimethyl[(5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]amine

• ChemBase编号: 767080
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c1(c2scc(c2)CN(C)C)n(ccn1)CCn1cnnc1
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1CCn1cnnc1)C
• InChI: InChI=1S/C14H18N6S/c1-18(2)8-12-7-13(21-9-12)14-15-3-4-20(14)6-5-19-10-16-17-11-19/h3-4,7,9-11H,5-6,8H2,1-2H3
• InChIKey: HTSDLYSSWFWBIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.225607
• LogD (pH = 7.4): -0.31764233
• Log P: 0.7682422
• 摩尔折射率: 96.6004 cm^3
• 极化性: 32.17858 Å^3
• 极化表面积: 51.77 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: 0.09
• LOG S: -1.78
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6