1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 701520
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H24N4OS/c1-15-6-3-4-8-20(15)27-16-9-12-25(13-10-16)21(26)18-14-17(22-23-18)19-7-5-11-24(19)2/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: USILTQYMVUBJBX-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]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-[(2-methylphenyl)thio]-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.4959548
• LogD (pH = 7.4): 3.4912791
• Log P: 3.4960253
• 摩尔折射率: 112.2114 cm^3
• 极化性: 43.282917 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.34819
• 质子受体: 2