2-{[2-(1H-imidazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 607563
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c12n(nc(c1)CNC(=O)Cn1cncc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cn1cncc1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H21N7O2/c1-19(2)15(24)21-5-6-22-13(9-21)7-12(18-22)8-17-14(23)10-20-4-3-16-11-20/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,17,23)
• InChIKey: IWFAWWFCCIFXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-imidazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(imidazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(1H-imidazol-1-ylacetyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.264106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2862983
• LogD (pH = 7.4): -1.8218374
• Log P: -1.7624525
• 摩尔折射率: 98.8993 cm^3
• 极化性: 33.01546 Å^3
• 极化表面积: 88.29 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: -1.65
• LOG S: -1.52
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4