3-(1-ethyl-1H-imidazol-2-yl)-1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 733938
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C16H23N5O/c1-3-19-11-8-17-15(19)13-6-5-9-20(12-13)16(22)14-7-10-21(4-2)18-14/h7-8,10-11,13H,3-6,9,12H2,1-2H3
• InChIKey: UPQTZXMUQCMHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-(1-ethylpyrazole-3-carbonyl)piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.783625
• LogD (pH = 7.4): 1.4233936
• Log P: 1.4524449
• 摩尔折射率: 96.8928 cm^3
• 极化性: 32.083282 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.23
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4