N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 505027
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H20N6O2/c1-11(2)22-5-6-23-13(10-22)8-16(19-23)17(24)18-9-12-3-4-14-15(7-12)21-25-20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,24)
• InChIKey: ARSLSSJTXIONPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.991658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5002416
• LogD (pH = 7.4): 1.3626672
• Log P: 1.3990242
• 摩尔折射率: 104.8725 cm^3
• 极化性: 35.828148 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.22
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4