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

• ChemBase编号: 787705
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]c3c(c1)cc(cc3)OC)CC2)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C18H18N4O4/c1-25-13-3-4-14-11(7-13)8-15(19-14)17(23)21-5-6-22-12(10-21)9-16(20-22)18(24)26-2/h3-4,7-9,19H,5-6,10H2,1-2H3
• InChIKey: FVBFBTNOZGWMAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.645719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2224665
• LogD (pH = 7.4): 1.2224646
• Log P: 1.2224667
• 摩尔折射率: 105.4348 cm^3
• 极化性: 36.537838 Å^3
• 极化表面积: 89.45 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4