5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 784231
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCO)CC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C20H22N4O4/c1-12-3-4-15-13(2)18(28-17(15)9-12)20(27)23-6-7-24-14(11-23)10-16(22-24)19(26)21-5-8-25/h3-4,9-10,25H,5-8,11H2,1-2H3,(H,21,26)
• InChIKey: SEWVVTKPAVIJHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0480787
• LogD (pH = 7.4): 1.0480795
• Log P: 1.0480796
• 摩尔折射率: 115.0507 cm^3
• 极化性: 39.44341 Å^3
• 极化表面积: 100.6 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: 2
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 4