2-hydroxy-4-(methylsulfanyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 792489
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: N1(C(=O)C(CCSC)O)CCN(CCn2ncnc2)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)CCn1cncn1)O
• InChI: InChI=1S/C13H23N5O2S/c1-21-9-2-12(19)13(20)17-6-3-16(4-7-17)5-8-18-11-14-10-15-18/h10-12,19H,2-9H2,1H3
• InChIKey: IKXGXSAHKWDTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}butan-1-one
• 别名: 4-(methylthio)-1-oxo-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7084203
• LogD (pH = 7.4): -0.82802683
• Log P: -0.7898108
• 摩尔折射率: 95.7607 cm^3
• 极化性: 32.164665 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.33
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7