6-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 636358
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1(c(nnc1C)SCCN1C(=O)c2c(C1)nccc2)CC
• Canonical SMILES: CCn1c(SCCN2Cc3c(C2=O)cccn3)nnc1C
• InChI: InChI=1S/C14H17N5OS/c1-3-19-10(2)16-17-14(19)21-8-7-18-9-12-11(13(18)20)5-4-6-15-12/h4-6H,3,7-9H2,1-2H3
• InChIKey: RCOQQIOLWATDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.983202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36435378
• LogD (pH = 7.4): 0.36538145
• Log P: 0.36539465
• 摩尔折射率: 84.5867 cm^3
• 极化性: 31.05161 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.02
• LOG S: -2.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5