N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 619435
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1nc(on1)C1CCC1)CC)C)C
• Canonical SMILES: CCN(C(=O)CCc1c(C)nn(c1C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H27N5O2/c1-5-23(11-16-19-18(25-21-16)14-7-6-8-14)17(24)10-9-15-12(2)20-22(4)13(15)3/h14H,5-11H2,1-4H3
• InChIKey: NPPQGSVCYNGYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1261168
• LogD (pH = 7.4): 2.128605
• Log P: 2.1286366
• 摩尔折射率: 108.1557 cm^3
• 极化性: 35.9753 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.0
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7