N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 851555
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n12c(nc(cc1NCc1nc(on1)C1CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1noc(n1)C1CC1)c1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-12-9-18-21-15(13-5-3-2-4-6-13)10-17(25(18)23-12)20-11-16-22-19(26-24-16)14-7-8-14/h2-6,9-10,14,20H,7-8,11H2,1H3
• InChIKey: PQDOSPGOTVVXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.460659
• LogD (pH = 7.4): 3.4609773
• Log P: 3.4609814
• 摩尔折射率: 109.1557 cm^3
• 极化性: 37.489548 Å^3
• 极化表面积: 81.14 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: 2.18
• LOG S: -3.59
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5