methyl 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 669398
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nc3c(c1)CCC3)OC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C18H20N4O4/c1-25-16-13(8-11-4-3-5-14(11)19-16)17(23)21-6-7-22-12(10-21)9-15(20-22)18(24)26-2/h8-9H,3-7,10H2,1-2H3
• InChIKey: MLRIYQSITWHYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.461561
• LogD (pH = 7.4): 1.4620836
• Log P: 1.4620903
• 摩尔折射率: 105.0848 cm^3
• 极化性: 35.148586 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.66
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4