1-(1H-imidazol-2-ylmethyl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-1,2,3-triazole

• ChemBase编号: 854126
• 分子式: C13H11N7S
• 平均质量: 297.33834
• 单一同位素质量: 297.07966439
• SMILES: c1(nnn(c1)Cc1ncc[nH]1)c1sc(c2n[nH]cc2)cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(s1)c1nnn(c1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H11N7S/c1-2-12(21-11(1)9-3-4-16-17-9)10-7-20(19-18-10)8-13-14-5-6-15-13/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: XCSJFIYXSPHWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3-triazole
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.971576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0214009
• LogD (pH = 7.4): 1.7845188
• Log P: 1.8435891
• 摩尔折射率: 90.1026 cm^3
• 极化性: 31.825945 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.38
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4