1-(3-propyl-1H-pyrazole-5-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 745357
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H25N5O/c1-2-4-15-13-16(20-19-15)17(23)21-10-5-14(6-11-21)7-12-22-9-3-8-18-22/h3,8-9,13-14H,2,4-7,10-12H2,1H3,(H,19,20)
• InChIKey: MYZOCHXYOHLESI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7691145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8365752
• LogD (pH = 7.4): 1.8350459
• Log P: 1.8368562
• 摩尔折射率: 102.2345 cm^3
• 极化性: 33.91447 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.76
• LOG S: -2.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6