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

• ChemBase编号: 852023
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-12-8-19-24(10-12)13(2)16(25)18-9-14-7-15-11-22(17(26)21(3)4)5-6-23(15)20-14/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,18,25)
• InChIKey: TVDZFPXSKDOULP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35773668
• LogD (pH = 7.4): -0.35761493
• Log P: -0.3576128
• 摩尔折射率: 119.4863 cm^3
• 极化性: 36.5963 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: -0.76
• LOG S: -2.48
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4