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

• ChemBase编号: 753438
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)C#Cc3ccccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C#Cc1ccccc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C26H26N4O2/c1-19-18-20(2)30(28-19)24-11-9-23(10-12-24)27-26(32)22-14-16-29(17-15-22)25(31)13-8-21-6-4-3-5-7-21/h3-7,9-12,18,22H,14-17H2,1-2H3,(H,27,32)
• InChIKey: XVBUIUDRXMIHPW-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-phenylprop-2-ynoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-phenyl-2-propynoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7154615
• LogD (pH = 7.4): 3.7167592
• Log P: 3.716776
• 摩尔折射率: 124.826 cm^3
• 极化性: 47.668682 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -8.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5