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

• ChemBase编号: 504534
• 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(nccc1)OC)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-28-19-16(8-5-9-21-19)20(27)24-10-11-25-15(13-24)12-17(23-25)18(26)22-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,22,26)
• InChIKey: SUGXTVRBGNBSCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8688326
• LogD (pH = 7.4): 1.8688928
• Log P: 1.8688966
• 摩尔折射率: 116.1356 cm^3
• 极化性: 38.634712 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.55
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4