5-(3-fluorophenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 390176
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H27FN4O2/c1-19(2)10-15(11-20(3,4)25-19)22-18(26)17-9-14(23-24-17)12-27-16-7-5-6-13(21)8-16/h5-9,15,25H,10-12H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: AZUAMVUMLMLMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.087634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.82406324
• LogD (pH = 7.4): -0.31455556
• Log P: 1.1091262
• 摩尔折射率: 102.7886 cm^3
• 极化性: 39.137535 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5