3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 415146
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2n[nH]cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O/c1-13-4-6-14(7-5-13)16-11-21-23-18(16)15-3-2-10-24(12-15)19(25)17-8-9-20-22-17/h4-9,11,15H,2-3,10,12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: CCKJWFTYKIHFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.580822
• LogD (pH = 7.4): 2.5803773
• Log P: 2.5808966
• 摩尔折射率: 98.7513 cm^3
• 极化性: 37.57188 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.41
• LOG S: -2.85
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3