1-{4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 663026
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(C2)Oc2c(F)cccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C21H20FN3O2/c1-14-11-15(2)25(23-14)17-9-7-16(8-10-17)21(26)24-12-18(13-24)27-20-6-4-3-5-19(20)22/h3-11,18H,12-13H2,1-2H3
• InChIKey: LJCHNZXUXWJZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-3,5-dimethylpyrazole
• 别名: 1-(4-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3616674
• LogD (pH = 7.4): 3.3629653
• Log P: 3.3629818
• 摩尔折射率: 101.5025 cm^3
• 极化性: 38.48559 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4