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

• ChemBase编号: 641528
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c12n(nc(c1)CNC(=O)Cc1nc(sc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-11-18-13(10-25-11)7-15(23)17-8-12-6-14-9-21(16(24)20(2)3)4-5-22(14)19-12/h6,10H,4-5,7-9H2,1-3H3,(H,17,23)
• InChIKey: MVFCSHQVLKGTDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54157114
• LogD (pH = 7.4): -0.5402034
• Log P: -0.54018563
• 摩尔折射率: 105.5479 cm^3
• 极化性: 35.754036 Å^3
• 极化表面积: 83.36 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: -1.25
• LOG S: -2.08
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4