2-{[3-(1H-imidazol-1-yl)butanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 855514
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c12n(nc(c1)CNC(=O)CC(n1cncc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CC(n1cncc1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-13(23-5-4-18-12-23)8-16(25)19-10-14-9-15-11-22(17(26)21(2)3)6-7-24(15)20-14/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,19,25)
• InChIKey: JHTASWQFNSNJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1H-imidazol-1-yl)butanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[3-(imidazol-1-yl)butanamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[3-(1H-imidazol-1-yl)butanoyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.083054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6381675
• LogD (pH = 7.4): -1.1735818
• Log P: -1.1088647
• 摩尔折射率: 108.0175 cm^3
• 极化性: 36.676983 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.36
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5