5-(3-fluorophenoxymethyl)-3-(2-phenylazetidine-1-carbonyl)-1H-pyrazole

• ChemBase编号: 436861
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C20H18FN3O2/c21-15-7-4-8-17(11-15)26-13-16-12-18(23-22-16)20(25)24-10-9-19(24)14-5-2-1-3-6-14/h1-8,11-12,19H,9-10,13H2,(H,22,23)
• InChIKey: AKYJGUPWIBGNAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.073859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.26344
• LogD (pH = 7.4): 3.2625556
• Log P: 3.2634525
• 摩尔折射率: 96.5941 cm^3
• 极化性: 36.146248 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5