2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 840897
• 分子式: C11H11N5O2S
• 平均质量: 277.30234
• 单一同位素质量: 277.06334562
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C11H11N5O2S/c1-19-6-9-13-10(18-14-9)5-16-11(17)8-3-2-4-15(8)7-12-16/h2-4,7H,5-6H2,1H3
• InChIKey: ZKMZSBSXHQSTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0975108
• LogD (pH = 7.4): 1.0976552
• Log P: 1.097657
• 摩尔折射率: 71.8622 cm^3
• 极化性: 26.109776 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.51
• 极化表面积: 78.22 Å^2
• 可自由旋转的化学键: 4