3-(4-fluorophenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 774062
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H23FN4O/c23-19-8-6-17(7-9-19)20-14-21(26-25-20)22(28)24-11-13-27-12-10-18(15-27)16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,24,28)(H,25,26)
• InChIKey: BEBBOHWJYRDTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.463191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6479667
• LogD (pH = 7.4): 2.415598
• Log P: 3.1591501
• 摩尔折射率: 108.7053 cm^3
• 极化性: 41.936718 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: 1.92
• LOG S: -3.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6