1-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 418987
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(C2c3nc[nH]c3CCN2)nc(nn1CC)Cc1sccc1
• Canonical SMILES: CCn1nc(nc1C1NCCc2c1nc[nH]2)Cc1cccs1
• InChI: InChI=1S/C15H18N6S/c1-2-21-15(14-13-11(5-6-16-14)17-9-18-13)19-12(20-21)8-10-4-3-7-22-10/h3-4,7,9,14,16H,2,5-6,8H2,1H3,(H,17,18)
• InChIKey: VYRQNHITBCNNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(thiophen-2-ylmethyl)-1,2,4-triazole
• 别名: 4-[1-ethyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -1.98
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.8921756
• LogD (pH = 7.4): 1.7065303
• Log P: 1.750713
• 摩尔折射率: 97.9335 cm^3
• 极化性: 32.529575 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.90692
• 质子受体: 4