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

• ChemBase编号: 825461
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n[nH]cc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O/c1-13-3-2-4-15(11-13)16-12-21-23-18(16)14-6-9-24(10-7-14)19(25)17-5-8-20-22-17/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: IDVZZJRPXFBZSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5392652
• LogD (pH = 7.4): 2.538824
• Log P: 2.5393398
• 摩尔折射率: 98.8501 cm^3
• 极化性: 37.572987 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: 1.4
• LOG S: -2.84
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3