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

• ChemBase编号: 758704
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H24N4OS/c1-23-11-4-8-19(23)17-14-18(22-21-17)20(25)24-12-3-2-6-15(24)9-10-16-7-5-13-26-16/h4-5,7-8,11,13-15H,2-3,6,9-10,12H2,1H3,(H,21,22)
• InChIKey: BRIWCHLCKFOVRR-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]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.34435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0327067
• LogD (pH = 7.4): 4.02799
• Log P: 4.032778
• 摩尔折射率: 105.6166 cm^3
• 极化性: 40.79227 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.08
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5