1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 586573
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CSc1cn(c2c1cccc2)C)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H21N5OS/c1-12-8-22(10-17-20-19-13(2)23(12)17)18(24)11-25-16-9-21(3)15-7-5-4-6-14(15)16/h4-7,9,12H,8,10-11H2,1-3H3
• InChIKey: LAHZOTPSBPTNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 3,5-dimethyl-7-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 18.748232
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0409995
• LogD (pH = 7.4): 1.0414628
• Log P: 1.0414687
• 摩尔折射率: 101.5457 cm^3
• 极化性: 39.160007 Å^3
• 极化表面积: 55.95 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: 1.69
• LOG S: -3.23
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3