2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 732862
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1Cn1ncn2c(c1=O)ccc2)C
• InChI: InChI=1S/C13H14N4OS/c1-3-10-12(19-9(2)15-10)7-17-13(18)11-5-4-6-16(11)8-14-17/h4-6,8H,3,7H2,1-2H3
• InChIKey: KNIXJNLKCCBKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[(4-ethyl-2-methyl-1,3-thiazol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3988105
• LogD (pH = 7.4): 1.4002494
• Log P: 1.4002677
• 摩尔折射率: 73.4661 cm^3
• 极化性: 27.323246 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.29
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 3