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

• ChemBase编号: 836034
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-14(2)24-8-9-25-17(12-24)10-18(23-25)19(26)21-11-16-13-27-20(22-16)15-6-4-3-5-7-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,21,26)
• InChIKey: URDCIDRJGAZXCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1983736
• LogD (pH = 7.4): 2.06078
• Log P: 2.097135
• 摩尔折射率: 124.0845 cm^3
• 极化性: 39.432644 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5