N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 785645
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(NC(=O)N2CC(C(=O)c3sccc3)CCC2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C19H24N4O2S/c24-18(16-8-4-12-26-16)14-5-3-11-22(13-14)19(25)21-17-9-10-20-23(17)15-6-1-2-7-15/h4,8-10,12,14-15H,1-3,5-7,11,13H2,(H,21,25)
• InChIKey: XYOMPOOYDDPIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(2-thienylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0926921
• LogD (pH = 7.4): 3.092753
• Log P: 3.0927541
• 摩尔折射率: 112.8959 cm^3
• 极化性: 38.383904 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4