1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 377195
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1nn(cc1CN1CCCCC1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C21H27N5/c1-18-19(17-26(23-18)21-9-3-2-4-10-21)16-24-13-6-5-8-20(24)11-15-25-14-7-12-22-25/h2-4,7,9-10,12,14,17,20H,5-6,8,11,13,15-16H2,1H3
• InChIKey: NUJHLHXPXACRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-pyrazol-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): 0.15178514
• LogD (pH = 7.4): 1.7641389
• Log P: 3.331505
• 摩尔折射率: 117.2239 cm^3
• 极化性: 41.044453 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.57
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6