1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 854086
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c(nc[nH]1)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H23N5/c1-13-15(17-12-16-13)11-19-8-3-2-5-14(19)6-10-20-9-4-7-18-20/h4,7,9,12,14H,2-3,5-6,8,10-11H2,1H3,(H,16,17)
• InChIKey: NGBPVAFHSHBQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.055443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0861745
• LogD (pH = 7.4): -0.24072516
• Log P: 1.0472177
• 摩尔折射率: 91.6945 cm^3
• 极化性: 30.756718 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.04
• LOG S: -1.07
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5