4-(2-methyl-1H-imidazol-1-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one

• ChemBase编号: 485698
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCCn1ccnc1C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)16-19-17(24-20-16)14-6-4-10-22(14)15(23)7-5-9-21-11-8-18-13(21)3/h8,11-12,14H,4-7,9-10H2,1-3H3
• InChIKey: IDLQJNXYEFMNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 3-isopropyl-5-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): 0.78746665
• LogD (pH = 7.4): 1.6377817
• Log P: 1.889464
• 摩尔折射率: 91.1726 cm^3
• 极化性: 34.30539 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.22
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6