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

• ChemBase编号: 478442
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1CCn1ccnc1)C
• InChI: InChI=1S/C17H25N5O/c1-3-22-16(12-14(2)19-22)17(23)21-9-5-4-6-15(21)7-10-20-11-8-18-13-20/h8,11-13,15H,3-7,9-10H2,1-2H3
• InChIKey: JECUVGRSGNVXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4513582
• LogD (pH = 7.4): 0.91564107
• Log P: 0.9842974
• 摩尔折射率: 101.6689 cm^3
• 极化性: 33.919693 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.81
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5