methyl 5-[(6-acetamidoquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 516703
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(cc(NC(=O)C)cc3)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C20H21N5O3/c1-13(26)21-15-5-6-18-14(9-15)3-4-16(22-18)11-24-7-8-25-17(12-24)10-19(23-25)20(27)28-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,26)
• InChIKey: QFNZNJGSQSPTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(6-acetamidoquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(6-acetamidoquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[6-(acetylamino)quinolin-2-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.312733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5157887
• LogD (pH = 7.4): 1.4386759
• Log P: 1.4816161
• 摩尔折射率: 115.9406 cm^3
• 极化性: 40.734596 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.59
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5