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

• ChemBase编号: 326694
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: n1(c(c2scc(c2)CN(C)C)ncc1)C(c1n(cnn1)C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1C(c1nncn1C)C)C
• InChI: InChI=1S/C15H20N6S/c1-11(14-18-17-10-20(14)4)21-6-5-16-15(21)13-7-12(9-22-13)8-19(2)3/h5-7,9-11H,8H2,1-4H3
• InChIKey: TUCQQYLIBQUONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-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): -1.640461
• LogD (pH = 7.4): 0.2498279
• Log P: 1.3329251
• 摩尔折射率: 100.9449 cm^3
• 极化性: 34.017574 Å^3
• 极化表面积: 51.77 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: 0.52
• LOG S: -0.94
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5