1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 547539
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H27N5O/c1-3-10-23-15(2)17(14-20-23)18(24)22-12-5-4-7-16(22)8-13-21-11-6-9-19-21/h6,9,11,14,16H,3-5,7-8,10,12-13H2,1-2H3
• InChIKey: ADDHSLJCQWLGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-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): 1.9774837
• LogD (pH = 7.4): 1.9776616
• Log P: 1.9776639
• 摩尔折射率: 117.9255 cm^3
• 极化性: 35.752323 Å^3
• 极化表面积: 55.95 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: 1.53
• LOG S: -2.91
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6