1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 601208
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H21N5O/c1-15-2-4-16(5-3-15)18-14-19(23-22-18)20(26)25-12-10-24(11-13-25)17-6-8-21-9-7-17/h2-9,14H,10-13H2,1H3,(H,22,23)
• InChIKey: MVLLCUAHYJDCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-4-yl)piperazine
• 别名: 1-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.08629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.579544
• LogD (pH = 7.4): 1.7269579
• Log P: 2.3736324
• 摩尔折射率: 102.6918 cm^3
• 极化性: 39.1575 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3