6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 561755
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCn1cnnc1
• Canonical SMILES: O=C(c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C)NCCn1cnnc1
• InChI: InChI=1S/C18H19N7O3/c1-11-6-13(12(2)28-11)15-8-25-7-14(22-16(25)18(27)23(15)3)17(26)19-4-5-24-9-20-21-10-24/h6-10H,4-5H2,1-3H3,(H,19,26)
• InChIKey: ZTDUMPDBZLBOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-[2-(1,2,4-triazol-4-yl)ethyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-8-oxo-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.922153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81562835
• LogD (pH = 7.4): -0.81535983
• Log P: -0.8153563
• 摩尔折射率: 103.9228 cm^3
• 极化性: 36.8525 Å^3
• 极化表面积: 111.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.22
• 极化表面积: 112.25 Å^2