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

• ChemBase编号: 430853
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)Cc1onc(n1)C)CC(C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-24-17(12-16(21-24)10-13(2)3)19(25)23-8-6-15(7-9-23)11-18-20-14(4)22-26-18/h12-13,15H,5-11H2,1-4H3
• InChIKey: IRFFRYVOCHBDIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3179665
• LogD (pH = 7.4): 2.3180451
• Log P: 2.318046
• 摩尔折射率: 112.8798 cm^3
• 极化性: 37.609035 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: 0.9
• LOG S: -2.59
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6