N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 743998
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3sccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H24N4O2S/c1-15-14-16(2)26(24-15)18-10-8-17(9-11-18)23-21(27)19-6-3-4-12-25(19)22(28)20-7-5-13-29-20/h5,7-11,13-14,19H,3-4,6,12H2,1-2H3,(H,23,27)
• InChIKey: UWVIARNKWVLVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-thienylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.2667055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5741627
• LogD (pH = 7.4): 3.5754607
• Log P: 3.5754771
• 摩尔折射率: 116.1718 cm^3
• 极化性: 43.544075 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.49
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4