N-(3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 431222
• 分子式: C11H19N5O3S
• 平均质量: 301.36526
• 单一同位素质量: 301.12086049
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCNS(=O)(=O)C)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCNS(=O)(=O)C
• InChI: InChI=1S/C11H19N5O3S/c1-8-6-15(7-10-14-13-9(2)16(8)10)11(17)4-5-12-20(3,18)19/h8,12H,4-7H2,1-3H3
• InChIKey: YGJPMVURQONFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-[3-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6461291
• LogD (pH = 7.4): -2.6457236
• Log P: -2.6456592
• 摩尔折射率: 74.261 cm^3
• 极化性: 28.698147 Å^3
• 极化表面积: 97.19 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: 1
• Log P: -1.79
• LOG S: -1.18
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3