N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 464110
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N[C@H]1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H20FN3O2/c19-14-3-1-2-4-17(14)24-10-13-9-16(22-21-13)18(23)20-15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,20,23)(H,21,22)/t11-,12+,15-/m1/s1
• InChIKey: CVFZHDMCOYWECK-TYNCELHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.109742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9099638
• LogD (pH = 7.4): 2.9018848
• Log P: 2.9100692
• 摩尔折射率: 88.1494 cm^3
• 极化性: 33.222992 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.23
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5