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

• ChemBase编号: 391167
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-13(2)24-8-9-25-15(12-24)10-16(23-25)18(26)20-11-17-21-22-19(27-17)14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: ZMLIUQIYIIPRPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.642112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2296463
• LogD (pH = 7.4): 1.0920255
• Log P: 1.128378
• 摩尔折射率: 124.1499 cm^3
• 极化性: 38.57801 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.37
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5