N-methyl-5-phenyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 597180
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1nc(no1)C(C)C)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccccc1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H20N6O/c1-13(2)19-22-17(26-23-19)12-24(3)18-11-15(14-7-5-4-6-8-14)21-16-9-10-20-25(16)18/h4-11,13H,12H2,1-3H3
• InChIKey: VHCIDRHPAQKIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-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: 0
• LogD (pH = 5.5): 4.3764415
• LogD (pH = 7.4): 4.3764787
• Log P: 4.376479
• 摩尔折射率: 110.6012 cm^3
• 极化性: 38.298004 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 2.87
• LOG S: -4.19
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5