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

• ChemBase编号: 483042
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(20-15-24-25-21(20)18-9-5-2-6-10-18)23-12-14-26-13-11-19(16-26)17-7-3-1-4-8-17/h1-10,15,19H,11-14,16H2,(H,23,27)(H,24,25)
• InChIKey: FKCGNJVDMJTHNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.946373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4479589
• LogD (pH = 7.4): 2.202079
• Log P: 3.1581807
• 摩尔折射率: 108.6114 cm^3
• 极化性: 42.32872 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: 2.64
• LOG S: -4.08
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6