N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 750042
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC1CN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(C1)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-17-6-8-18(9-7-17)26-11-10-15(14-26)12-23-21(27)19-13-24-25-20(19)16-4-2-1-3-5-16/h1-9,13,15H,10-12,14H2,(H,23,27)(H,24,25)
• InChIKey: HYRAISPSEVLGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-3-pyrrolidinyl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.9498625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.458003
• LogD (pH = 7.4): 3.50123
• Log P: 3.503039
• 摩尔折射率: 104.7689 cm^3
• 极化性: 39.78548 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5