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

• ChemBase编号: 694834
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ncsc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cscn1)Cn1cncn1
• InChI: InChI=1S/C15H18N8OS/c1-21-13(6-23-9-16-8-18-23)19-20-14(21)11-2-4-22(5-3-11)15(24)12-7-25-10-17-12/h7-11H,2-6H2,1H3
• InChIKey: ZNWVVYMSIPIXCC-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-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazole-4-carbonyl)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-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.60799164
• LogD (pH = 7.4): -0.6076221
• Log P: -0.6076174
• 摩尔折射率: 106.0879 cm^3
• 极化性: 34.14827 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -1.42
• LOG S: -1.91
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4