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

• ChemBase编号: 367069
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C19H20N4O4/c1-11-17(14-9-13(24)4-5-16(14)21(11)2)18(25)22-6-7-23-12(10-22)8-15(20-23)19(26)27-3/h4-5,8-9,24H,6-7,10H2,1-3H3
• InChIKey: QHOSSSLOCILMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5-hydroxy-1,2-dimethyl-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: 9.499598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5797654
• LogD (pH = 7.4): 1.5763913
• Log P: 1.579809
• 摩尔折射率: 111.1214 cm^3
• 极化性: 38.14764 Å^3
• 极化表面积: 89.59 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: 2.33
• LOG S: -3.29
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 3