3-phenyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 498992
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C23H26N4O/c28-23(20-16-25-26-22(20)19-12-6-2-7-13-19)24-17-21(18-10-4-1-5-11-18)27-14-8-3-9-15-27/h1-2,4-7,10-13,16,21H,3,8-9,14-15,17H2,(H,24,28)(H,25,26)
• InChIKey: FJPWYUUZMMVURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-phenyl-N-[2-phenyl-2-(1-piperidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.942882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2459406
• LogD (pH = 7.4): 3.0106916
• Log P: 3.9048584
• 摩尔折射率: 112.9286 cm^3
• 极化性: 44.25219 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6