N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 353871
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc(no1)C1CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1onc(n1)C1CC1)CC
• InChI: InChI=1S/C18H23N7O2/c1-3-24(4-2)10-12-7-19-17-14(8-21-25(17)11-12)18(26)20-9-15-22-16(23-27-15)13-5-6-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,20,26)
• InChIKey: RCOWSYSNTXXWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.331839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5212661
• LogD (pH = 7.4): 0.26467398
• Log P: 1.3294058
• 摩尔折射率: 112.3679 cm^3
• 极化性: 37.283566 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 8