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

• ChemBase编号: 519443
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(O)cccc1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ccccc1O)NCc1ccccn1
• InChI: InChI=1S/C20H19N5O3/c26-18-7-2-1-6-16(18)20(28)24-9-10-25-15(13-24)11-17(23-25)19(27)22-12-14-5-3-4-8-21-14/h1-8,11,26H,9-10,12-13H2,(H,22,27)
• InChIKey: RYHJIDFVWLVVQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.170248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5480314
• LogD (pH = 7.4): 1.4991292
• Log P: 1.5669216
• 摩尔折射率: 113.8718 cm^3
• 极化性: 38.377216 Å^3
• 极化表面积: 100.35 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: 0.76
• LOG S: -0.72
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4