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

• ChemBase编号: 394162
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1c1noc(c1)C)CC(C)C
• InChI: InChI=1S/C19H28N4O2/c1-5-23-18(12-15(20-23)10-13(2)3)19(24)22-9-7-6-8-17(22)16-11-14(4)25-21-16/h11-13,17H,5-10H2,1-4H3
• InChIKey: QKRBEZVSPBWNCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9716961
• LogD (pH = 7.4): 2.9717743
• Log P: 2.9717753
• 摩尔折射率: 109.3967 cm^3
• 极化性: 36.699276 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5