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

• ChemBase编号: 433411
• 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)C(n1nccc1)CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-4-15(24-7-5-6-19-24)16(25)18-11-13-10-14-12-22(17(26)21(2)3)8-9-23(14)20-13/h5-7,10,15H,4,8-9,11-12H2,1-3H3,(H,18,25)
• InChIKey: MIRMYEHJLSFMKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.185173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34864393
• LogD (pH = 7.4): -0.34851408
• Log P: -0.3485118
• 摩尔折射率: 118.9691 cm^3
• 极化性: 36.67096 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: -0.68
• LOG S: -2.55
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5