5-{furo[3,2-c]pyridin-4-yl}-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 768706
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nn2c(c1)CN(c1c3c(occ3)ccn1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)c1nccc2c1cco2)NCc1ccccn1
• InChI: InChI=1S/C20H18N6O2/c27-20(23-12-14-3-1-2-6-21-14)17-11-15-13-25(8-9-26(15)24-17)19-16-5-10-28-18(16)4-7-22-19/h1-7,10-11H,8-9,12-13H2,(H,23,27)
• InChIKey: CDSAHNICCRPFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{furo[3,2-c]pyridin-4-yl}-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-{furo[3,2-c]pyridin-4-yl}-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-furo[3,2-c]pyridin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3334149
• LogD (pH = 7.4): 1.5626508
• Log P: 1.5664468
• 摩尔折射率: 114.4454 cm^3
• 极化性: 39.447937 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 1.59
• LOG S: -1.99
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4