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

• ChemBase编号: 334181
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2c(n(nc2C)C)C)CCCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCCN1C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)18-20-19(26-22-18)16-8-6-7-11-24(16)17(25)10-9-15-13(3)21-23(5)14(15)4/h12,16H,6-11H2,1-5H3
• InChIKey: ITQLULUPBXHQHK-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]piperidin-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)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7965522
• LogD (pH = 7.4): 2.7990403
• Log P: 2.799072
• 摩尔折射率: 112.4956 cm^3
• 极化性: 37.80915 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: 1.82
• LOG S: -3.38
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5