1-(propan-2-yl)-4-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazol-4-yl}piperidine

• ChemBase编号: 470854
• 分子式: C14H23N7S
• 平均质量: 321.44432
• 单一同位素质量: 321.17356477
• SMILES: n1nn(cc1C1CCN(CC1)C(C)C)CCSc1ncn[nH]1
• Canonical SMILES: CC(N1CCC(CC1)c1nnn(c1)CCSc1ncn[nH]1)C
• InChI: InChI=1S/C14H23N7S/c1-11(2)20-5-3-12(4-6-20)13-9-21(19-17-13)7-8-22-14-15-10-16-18-14/h9-12H,3-8H2,1-2H3,(H,15,16,18)
• InChIKey: NBCQZJTYEKUVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazol-4-yl}piperidine
• IUPAC传统名: 1-isopropyl-4-{1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2,3-triazol-4-yl}piperidine
• 别名: 1-isopropyl-4-{1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-1,2,3-triazol-4-yl}piperidine

理论计算性质

JChem

• Acid pKa: 7.39634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2780321
• LogD (pH = 7.4): 0.07058207
• Log P: 0.26750895
• 摩尔折射率: 102.1895 cm^3
• 极化性: 33.92283 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.45
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6