methyl 5-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 760108
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C18H20N4O4/c1-10-15(16-12(19-10)4-3-5-14(16)23)17(24)21-6-7-22-11(9-21)8-13(20-22)18(25)26-2/h8,19H,3-7,9H2,1-2H3
• InChIKey: VQIXJSGKDPOODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.889459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71279246
• LogD (pH = 7.4): 0.7127805
• Log P: 0.7127928
• 摩尔折射率: 106.2163 cm^3
• 极化性: 35.05534 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.83
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3