1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylphenyl)piperidine

• ChemBase编号: 622766
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H24N4O/c1-15-7-3-4-9-17(15)16-8-5-12-25(14-16)21(26)19-13-18(22-23-19)20-10-6-11-24(20)2/h3-4,6-7,9-11,13,16H,5,8,12,14H2,1-2H3,(H,22,23)
• InChIKey: CAGCSFKSYKGERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylphenyl)piperidine
• IUPAC传统名: 3-(2-methylphenyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 3-(2-methylphenyl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.347697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.614554
• LogD (pH = 7.4): 3.609873
• Log P: 3.6146247
• 摩尔折射率: 104.5417 cm^3
• 极化性: 40.24354 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: 2.4
• LOG S: -3.79
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3