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

• ChemBase编号: 344937
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1ccc(S(=O)(=O)C)cc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O3S/c1-11-9-19(10-15-18-17-12(2)20(11)15)16(21)8-13-4-6-14(7-5-13)24(3,22)23/h4-7,11H,8-10H2,1-3H3
• InChIKey: LKULTDHRGXJSOZ-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-(4-methanesulfonylphenyl)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-(4-methanesulfonylphenyl)ethanone
• 别名: 3,5-dimethyl-7-{[4-(methylsulfonyl)phenyl]acetyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59824824
• LogD (pH = 7.4): -0.597785
• Log P: -0.5977791
• 摩尔折射率: 91.8826 cm^3
• 极化性: 35.175083 Å^3
• 极化表面积: 85.16 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: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 3