1-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}piperidin-1-yl)-2-ethoxyethan-1-one

• ChemBase编号: 402368
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c12n(c(nn1)C)C(CN(C(=O)C1CCN(C(=O)COCC)CC1)C2)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H27N5O3/c1-4-25-11-16(23)20-7-5-14(6-8-20)17(24)21-9-12(2)22-13(3)18-19-15(22)10-21/h12,14H,4-11H2,1-3H3
• InChIKey: OARULSUJYPOCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}piperidin-1-yl)-2-ethoxyethan-1-one
• IUPAC传统名: 1-(4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}piperidin-1-yl)-2-ethoxyethanone
• 别名: 7-{[1-(ethoxyacetyl)piperidin-4-yl]carbonyl}-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.824114
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3766905
• LogD (pH = 7.4): -1.3762268
• Log P: -1.3762208
• 摩尔折射率: 94.3566 cm^3
• 极化性: 35.530907 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.58
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4