4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 661426
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N2CC(C2)OCc2c(F)cccc2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C21H20FN3O3/c1-27-16-7-4-6-14(9-16)20-18(10-23-24-20)21(26)25-11-17(12-25)28-13-15-5-2-3-8-19(15)22/h2-10,17H,11-13H2,1H3,(H,23,24)
• InChIKey: WMELEHOWZCIHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole
• 别名: 4-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3-(3-methoxyphenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.594959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1592412
• LogD (pH = 7.4): 3.158993
• Log P: 3.1592684
• 摩尔折射率: 103.4183 cm^3
• 极化性: 40.019634 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: 1.94
• LOG S: -3.64
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6