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

• ChemBase编号: 853284
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N(Cc1noc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-14(2)25-9-10-26-16(12-25)11-17(22-26)20(27)24(3)13-18-21-19(28-23-18)15-7-5-4-6-8-15/h4-8,11,14H,9-10,12-13H2,1-3H3
• InChIKey: ZPLJPKFETRQMJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.516017
• LogD (pH = 7.4): 2.3779647
• Log P: 2.4142504
• 摩尔折射率: 128.9208 cm^3
• 极化性: 40.415653 Å^3
• 极化表面积: 80.29 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: 0
• Log P: 1.54
• LOG S: -3.29
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5