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

• ChemBase编号: 471420
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccccc1)NC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CNC(c1ccccc1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-20-17(14-7-5-4-6-8-14)18(26)21-12-15-11-16-13-24(19(27)23(2)3)9-10-25(16)22-15/h4-8,11,17,20H,9-10,12-13H2,1-3H3,(H,21,26)
• InChIKey: PYTWWHXJOZUZDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.444876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.713864
• LogD (pH = 7.4): -0.98803294
• Log P: -0.09735336
• 摩尔折射率: 114.0411 cm^3
• 极化性: 39.497856 Å^3
• 极化表面积: 82.5 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: 2
• Log P: -0.42
• LOG S: -2.85
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5