3-(benzylsulfanyl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one

• ChemBase编号: 348055
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCSCc1ccccc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCSCc1ccccc1
• InChI: InChI=1S/C17H22N4OS/c1-13-10-20(11-16-19-18-14(2)21(13)16)17(22)8-9-23-12-15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3
• InChIKey: NNOJRQOQIPMKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzylsulfanyl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one
• IUPAC传统名: 3-(benzylsulfanyl)-1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one
• 别名: 7-[3-(benzylthio)propanoyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4059418
• LogD (pH = 7.4): 1.4064051
• Log P: 1.406411
• 摩尔折射率: 94.9001 cm^3
• 极化性: 35.891975 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5