N-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 743120
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: n1(ncc(c1)CN1CC(NC(=O)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O/c1-12(22)19-15-5-6-20(11-15)9-13-8-18-21(10-13)16-4-2-3-14(17)7-16/h2-4,7-8,10,15H,5-6,9,11H2,1H3,(H,19,22)
• InChIKey: RAQYSBOCBHVZAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84986657
• LogD (pH = 7.4): 0.7753571
• Log P: 1.1132277
• 摩尔折射率: 83.139 cm^3
• 极化性: 31.957615 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4