1-phenyl-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one

• ChemBase编号: 656449
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C18H17N5O3S/c24-16-10-22(8-9-23(16)13-4-2-1-3-5-13)17(25)15-7-6-14(26-15)11-27-18-19-12-20-21-18/h1-7,12H,8-11H2,(H,19,20,21)
• InChIKey: KPBVCPPRYCICMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one
• IUPAC传统名: 1-phenyl-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one
• 别名: 1-phenyl-4-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.834156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5542893
• LogD (pH = 7.4): 0.54056567
• Log P: 0.5546455
• 摩尔折射率: 102.926 cm^3
• 极化性: 37.970814 Å^3
• 极化表面积: 95.33 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.6
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 5