7-[2-(1H-pyrazol-1-yl)butanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 336648
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(n2c(nc1)CN(C(=O)C(n1nccc1)CC)CC2)C(=O)N
• Canonical SMILES: CCC(C(=O)N1CCn2c(C1)ncc2C(=O)N)n1cccn1
• InChI: InChI=1S/C14H18N6O2/c1-2-10(20-5-3-4-17-20)14(22)18-6-7-19-11(13(15)21)8-16-12(19)9-18/h3-5,8,10H,2,6-7,9H2,1H3,(H2,15,21)
• InChIKey: IEDVDIQHEUJPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1H-pyrazol-1-yl)butanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(pyrazol-1-yl)butanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[2-(1H-pyrazol-1-yl)butanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91589296
• LogD (pH = 7.4): -0.88762724
• Log P: -0.88725257
• 摩尔折射率: 90.4575 cm^3
• 极化性: 29.832584 Å^3
• 极化表面积: 99.04 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: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.36
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4