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

• ChemBase编号: 840632
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCc3sccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCc1cccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H28N4O2S/c1-17-16-18(2)28(26-17)20-10-8-19(9-11-20)25-24(30)22-7-3-4-14-27(22)23(29)13-12-21-6-5-15-31-21/h5-6,8-11,15-16,22H,3-4,7,12-14H2,1-2H3,(H,25,30)
• InChIKey: NYWDLHBDANHAFS-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-[3-(thiophen-2-yl)propanoyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(thiophen-2-yl)propanoyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(2-thienyl)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9988968
• LogD (pH = 7.4): 4.0001945
• Log P: 4.0002112
• 摩尔折射率: 124.9782 cm^3
• 极化性: 47.4219 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -7.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6