1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 683702
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(c(n(nc1)CC=C)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H27N5/c1-3-10-23-16(2)17(14-20-23)15-21-11-5-4-7-18(21)8-13-22-12-6-9-19-22/h3,6,9,12,14,18H,1,4-5,7-8,10-11,13,15H2,2H3
• InChIKey: SCZVQFVGHPJGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-allyl-5-methyl-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): -0.7029886
• LogD (pH = 7.4): 0.9124597
• Log P: 2.4729877
• 摩尔折射率: 117.4865 cm^3
• 极化性: 36.0349 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.35
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7