N-[1-(4-methanesulfonylphenyl)propyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 856865
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C17H22N4O3S/c1-3-14(12-4-6-13(7-5-12)25(2,23)24)20-17(22)15-11-21-9-8-18-10-16(21)19-15/h4-7,11,14,18H,3,8-10H2,1-2H3,(H,20,22)
• InChIKey: PLIYUJBDNZCIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]propyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.328172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6082131
• LogD (pH = 7.4): 0.44145954
• Log P: 0.50248796
• 摩尔折射率: 95.6776 cm^3
• 极化性: 37.348133 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.02
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5