3-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

• ChemBase编号: 475795
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(nc(n1)Cc1sccc1)CCC(=O)N(C)C)C1CCCCC1
• Canonical SMILES: O=C(N(C)C)CCc1nc(nn1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C18H26N4OS/c1-21(2)18(23)11-10-17-19-16(13-15-9-6-12-24-15)20-22(17)14-7-4-3-5-8-14/h6,9,12,14H,3-5,7-8,10-11,13H2,1-2H3
• InChIKey: YKBDDSOLDHAJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropanamide
• 别名: 3-[1-cyclohexyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.281328
• LogD (pH = 7.4): 3.2813723
• Log P: 3.2813728
• 摩尔折射率: 108.3355 cm^3
• 极化性: 36.927494 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.86
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6