3-ethyl-5-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 484767
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(cnn1cc(cn2)CN1C(c2nc(no2)CC)CCC1)c1ccccc1
• Canonical SMILES: CCc1noc(n1)C1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-2-19-24-21(28-25-19)18-9-6-10-26(18)13-15-11-22-20-17(12-23-27(20)14-15)16-7-4-3-5-8-16/h3-5,7-8,11-12,14,18H,2,6,9-10,13H2,1H3
• InChIKey: NDFDJKYQYMLFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 6-{[2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.741023
• LogD (pH = 7.4): 3.7085333
• Log P: 3.7570903
• 摩尔折射率: 118.5458 cm^3
• 极化性: 41.64425 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: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.8
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5