7-{2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]propanoyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 768835
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(n2c(nc1)CN(C(=O)C(Cn1nc(nc1C)C)C)CC2)C(=O)N
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H21N7O2/c1-9(7-22-11(3)18-10(2)19-22)15(24)20-4-5-21-12(14(16)23)6-17-13(21)8-20/h6,9H,4-5,7-8H2,1-3H3,(H2,16,23)
• InChIKey: OWFRBDKIFOLSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]propanoyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-[(dimethyl-1,2,4-triazol-1-yl)methyl]propanoyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2543615
• LogD (pH = 7.4): -1.2246894
• Log P: -1.2242966
• 摩尔折射率: 98.9527 cm^3
• 极化性: 32.5011 Å^3
• 极化表面积: 111.93 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: 1
• Log P: -0.87
• LOG S: -2.18
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 4