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

• ChemBase编号: 750901
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(n(nc(n1)C)CC(O)CC)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc(o1)CSc1ncccn1)C)O
• InChI: InChI=1S/C16H19N5O2S/c1-3-12(22)9-21-15(19-11(2)20-21)14-6-5-13(23-14)10-24-16-17-7-4-8-18-16/h4-8,12,22H,3,9-10H2,1-2H3
• InChIKey: OAQLVYMPOZMCMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.722844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1555967
• LogD (pH = 7.4): 2.155669
• Log P: 2.15567
• 摩尔折射率: 115.55 cm^3
• 极化性: 35.813084 Å^3
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 7