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

• ChemBase编号: 727599
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2c(n(nc2C)C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-11(2)17-19-18(25-21-17)15-7-6-10-23(15)16(24)9-8-14-12(3)20-22(5)13(14)4/h11,15H,6-10H2,1-5H3
• InChIKey: FNNKMHIQSLYVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-isopropyl-5-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): 2.376313
• LogD (pH = 7.4): 2.378801
• Log P: 2.3788328
• 摩尔折射率: 107.8946 cm^3
• 极化性: 35.974823 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: 1.26
• LOG S: -2.79
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5