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

• ChemBase编号: 419154
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)COCc1ccccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)COCc1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(26)23-8-9-24-17(12-23)10-16(21-24)11-20-18(25)14-27-13-15-6-4-3-5-7-15/h3-7,10H,8-9,11-14H2,1-2H3,(H,20,25)
• InChIKey: ZLLCMKHQPSDPDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2183275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008090632
• LogD (pH = 7.4): 0.008117328
• Log P: 0.008118261
• 摩尔折射率: 112.6149 cm^3
• 极化性: 38.68205 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.48
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6