6-methoxy-3-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 521676
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N4O3/c1-11-15-4-3-14(24-2)8-16(15)25-17(11)18(23)20-9-12-7-13-10-19-5-6-22(13)21-12/h3-4,7-8,19H,5-6,9-10H2,1-2H3,(H,20,23)
• InChIKey: ZSKYMKGGLZRPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.912558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0718561
• LogD (pH = 7.4): 0.59646684
• Log P: 1.0230669
• 摩尔折射率: 104.4064 cm^3
• 极化性: 36.30947 Å^3
• 极化表面积: 81.32 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: 1.2
• LOG S: -2.71
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 4