5-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 592152
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc(cc2)SC2CCCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C18H26N4OS/c1-13-19-18(21-20-13)16-8-5-11-22(16)12-14-9-10-17(23-14)24-15-6-3-2-4-7-15/h9-10,15-16H,2-8,11-12H2,1H3,(H,19,20,21)
• InChIKey: JDNHHZISDILUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-(1-{[5-(cyclohexylthio)-2-furyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.359864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0521069
• LogD (pH = 7.4): 3.6174214
• Log P: 3.678763
• 摩尔折射率: 98.8282 cm^3
• 极化性: 37.862175 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.43
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5