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

• ChemBase编号: 841937
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3oc(cc3ccc1)C)CC2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H22N4O4/c1-14-11-15-3-2-4-17(19(15)29-14)20(26)24-5-6-25-16(13-24)12-18(22-25)21(27)23-7-9-28-10-8-23/h2-4,11-12H,5-10,13H2,1H3
• InChIKey: HSMRABVXBOMSIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9960737
• LogD (pH = 7.4): 0.9960746
• Log P: 0.9960746
• 摩尔折射率: 117.9194 cm^3
• 极化性: 40.70202 Å^3
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.21
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 2