4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(thiophene-3-carbonyl)piperidine

• ChemBase编号: 514815
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cscc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cscc1)Cn1cncn1
• InChI: InChI=1S/C17H21N7OS/c1-2-24-15(9-23-12-18-11-19-23)20-21-16(24)13-3-6-22(7-4-13)17(25)14-5-8-26-10-14/h5,8,10-13H,2-4,6-7,9H2,1H3
• InChIKey: SWMBVJVELFCLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(thiophene-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophene-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-thienylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48462355
• LogD (pH = 7.4): 0.48498482
• Log P: 0.48498943
• 摩尔折射率: 113.1059 cm^3
• 极化性: 36.800396 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.27
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5