2-(5-methyl-1H-pyrazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 726783
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cn1nccc1C
• InChI: InChI=1S/C17H18N6O2/c1-12-7-9-19-23(12)11-15(24)22-10-4-6-14(22)17-20-16(21-25-17)13-5-2-3-8-18-13/h2-3,5,7-9,14H,4,6,10-11H2,1H3
• InChIKey: CRDGBLMQWYJZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-(5-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4467038
• LogD (pH = 7.4): 1.4470222
• Log P: 1.4470263
• 摩尔折射率: 112.5355 cm^3
• 极化性: 34.555763 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4
• 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: -2.55
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4