1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 743787
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n(ccc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H24N4O/c1-15-5-3-6-17(13-15)18-14-22-23-20(18)16-8-11-25(12-9-16)21(26)19-7-4-10-24(19)2/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: UXBGWBLVGYOQCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0728004
• LogD (pH = 7.4): 3.072866
• Log P: 3.072867
• 摩尔折射率: 105.0677 cm^3
• 极化性: 40.243736 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.55
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3