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

• ChemBase编号: 534892
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3OCCc3ccc1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)C(=O)c1cccc2c1OCC2)NCc1ccccn1
• InChI: InChI=1S/C22H21N5O3/c28-21(24-13-16-5-1-2-8-23-16)19-12-17-14-26(9-10-27(17)25-19)22(29)18-6-3-4-15-7-11-30-20(15)18/h1-6,8,12H,7,9-11,13-14H2,(H,24,28)
• InChIKey: NGNBKZBJETYZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 121.6637 cm^3
• 极化性: 41.32072 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.901217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0847344
• LogD (pH = 7.4): 1.1024727
• Log P: 1.102704

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.9