4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 634270
• 分子式: C14H18N8S
• 平均质量: 330.41132
• 单一同位素质量: 330.13751362
• SMILES: c1(n(c(nn1)C1CCN(c2nccs2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccs1)Cn1cncn1
• InChI: InChI=1S/C14H18N8S/c1-20-12(8-22-10-15-9-17-22)18-19-13(20)11-2-5-21(6-3-11)14-16-4-7-23-14/h4,7,9-11H,2-3,5-6,8H2,1H3
• InChIKey: UPNGCCHDABLPJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49809247
• LogD (pH = 7.4): 0.5007992
• Log P: 0.50083375
• 摩尔折射率: 101.49 cm^3
• 极化性: 32.3015 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.31
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4