5-(3-fluorophenoxymethyl)-3-(3-phenoxyazetidine-1-carbonyl)-1H-pyrazole

• ChemBase编号: 345361
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(C(=O)N2CC(C2)Oc2ccccc2)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C20H18FN3O3/c21-14-5-4-8-17(9-14)26-13-15-10-19(23-22-15)20(25)24-11-18(12-24)27-16-6-2-1-3-7-16/h1-10,18H,11-13H2,(H,22,23)
• InChIKey: WAJKBEQDZIKTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-3-(3-phenoxyazetidine-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-5-(3-phenoxyazetidine-1-carbonyl)-2H-pyrazole
• 别名: 5-[(3-fluorophenoxy)methyl]-3-[(3-phenoxyazetidin-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.078525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.123057
• LogD (pH = 7.4): 3.122182
• Log P: 3.1230693
• 摩尔折射率: 97.6683 cm^3
• 极化性: 36.854977 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.98
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6