1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 794118
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H19N5O2/c24-16(9-13-22-11-5-10-19-22)23-12-4-8-15(23)18-20-17(21-25-18)14-6-2-1-3-7-14/h1-3,5-7,10-11,15H,4,8-9,12-13H2
• InChIKey: JFKBXTQKFLIPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-phenyl-5-{1-[3-(1H-pyrazol-1-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.327801
• LogD (pH = 7.4): 2.327934
• Log P: 2.3279357
• 摩尔折射率: 114.6141 cm^3
• 极化性: 35.49584 Å^3
• 极化表面积: 77.05 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: 2.06
• LOG S: -3.42
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5