5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 718715
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-21-11(7-14(20-21)16(17,18)19)15(23)22-8-10(9-22)25-13-6-4-3-5-12(13)24-2/h3-7,10H,8-9H2,1-2H3
• InChIKey: ACNZMIMJOGOLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazole
• 别名: 5-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2574186
• LogD (pH = 7.4): 2.2574186
• Log P: 2.2574186
• 摩尔折射率: 94.029 cm^3
• 极化性: 30.61135 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 0.75
• LOG S: -2.43
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5