4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 829104
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)Cc1noc(n1)C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)9-15-11-16(22(4)20-15)18(24)23-7-5-14(6-8-23)10-17-19-13(3)25-21-17/h11-12,14H,5-10H2,1-4H3
• InChIKey: MOJUHPRGQOJSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.968177
• LogD (pH = 7.4): 1.968261
• Log P: 1.9682621
• 摩尔折射率: 108.1312 cm^3
• 极化性: 35.77565 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: 0.37
• LOG S: -2.04
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5