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

• ChemBase编号: 370002
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CC2)c(C2CC2)onc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cnoc1C1CC1)Nc1ccccc1
• InChI: InChI=1S/C20H19N5O3/c26-19(22-14-4-2-1-3-5-14)17-10-15-12-24(8-9-25(15)23-17)20(27)16-11-21-28-18(16)13-6-7-13/h1-5,10-11,13H,6-9,12H2,(H,22,26)
• InChIKey: LYLVMMPUVPIPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(5-cyclopropylisoxazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6376579
• LogD (pH = 7.4): 1.6376559
• Log P: 1.6376587
• 摩尔折射率: 115.3009 cm^3
• 极化性: 37.745453 Å^3
• 极化表面积: 93.26 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: 1.41
• LOG S: -3.16
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4