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

• ChemBase编号: 762093
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C19H19N3O5/c1-11-14-5-4-13(25-2)9-16(14)27-17(11)18(23)21-6-7-22-12(10-21)8-15(20-22)19(24)26-3/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: WTIFKRMQGWPJQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7962494
• LogD (pH = 7.4): 1.7962495
• Log P: 1.7962495
• 摩尔折射率: 108.2306 cm^3
• 极化性: 37.496956 Å^3
• 极化表面积: 86.8 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: 2.7
• LOG S: -4.2
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4