1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase编号: 379033
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C16H26N4O/c1-4-14-12(3)15(18-17-14)16(21)19-9-13(10-19)20-8-6-5-7-11(20)2/h11,13H,4-10H2,1-3H3,(H,17,18)
• InChIKey: IGDVXNPZVKPWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]-2-methylpiperidine
• IUPAC传统名: 1-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)azetidin-3-yl]-2-methylpiperidine
• 别名: 1-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]azetidin-3-yl}-2-methylpiperidine

理论计算性质

JChem

• Acid pKa: 11.699754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25966582
• LogD (pH = 7.4): 1.4705211
• Log P: 2.0145786
• 摩尔折射率: 85.0354 cm^3
• 极化性: 31.988695 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3