1-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 445401
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)CSc2nc[nH]n2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)CSc1n[nH]cn1
• InChI: InChI=1S/C17H19N7OS/c25-16(11-26-17-18-12-19-21-17)23-8-6-14(7-9-23)24-10-15(20-22-24)13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,18,19,21)
• InChIKey: ZXPFJPVHVRGYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-phenyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-[(1H-1,2,4-triazol-3-ylthio)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.06186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5947903
• LogD (pH = 7.4): 1.5857476
• Log P: 1.5949147
• 摩尔折射率: 113.0178 cm^3
• 极化性: 39.187653 Å^3
• 极化表面积: 92.59 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: 1
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5