1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 579148
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(oc(cc1)CN1CCN(CCn2ncnc2)CC1)SC1CCCCC1
• Canonical SMILES: C1CCC(CC1)Sc1ccc(o1)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C19H29N5OS/c1-2-4-18(5-3-1)26-19-7-6-17(25-19)14-23-10-8-22(9-11-23)12-13-24-16-20-15-21-24/h6-7,15-16,18H,1-5,8-14H2
• InChIKey: NQKRKJWXOXWQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[5-(cyclohexylthio)-2-furyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75599813
• LogD (pH = 7.4): 2.361102
• Log P: 2.6742928
• 摩尔折射率: 118.333 cm^3
• 极化性: 41.23151 Å^3
• 极化表面积: 50.33 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: 0
• Log P: 2.16
• LOG S: -2.77
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7