1-{3-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 602562
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: n1(c(nc(n1)C)CSc1ncccn1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1CSc1ncccn1)C)O
• InChI: InChI=1S/C12H17N5OS/c1-3-10(18)7-17-11(15-9(2)16-17)8-19-12-13-5-4-6-14-12/h4-6,10,18H,3,7-8H2,1-2H3
• InChIKey: ZGDBGGYOCSAVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{3-methyl-5-[(pyrimidin-2-ylthio)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.726643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2558568
• LogD (pH = 7.4): 1.2559688
• Log P: 1.2559702
• 摩尔折射率: 87.4514 cm^3
• 极化性: 28.673637 Å^3
• 极化表面积: 76.72 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: 0.83
• LOG S: -1.95
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6