4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-(3-fluorophenyl)-1H-pyrazole

• ChemBase编号: 726759
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H20FN3O2/c1-13-5-3-6-14(2)20(13)27-17-11-25(12-17)21(26)18-10-23-24-19(18)15-7-4-8-16(22)9-15/h3-10,17H,11-12H2,1-2H3,(H,23,24)
• InChIKey: CUUIBOFPKDXIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-(3-fluorophenyl)-1H-pyrazole
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-(3-fluorophenyl)-1H-pyrazole
• 别名: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-3-(3-fluorophenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.528856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3103075
• LogD (pH = 7.4): 4.310014
• Log P: 4.310334
• 摩尔折射率: 101.9336 cm^3
• 极化性: 39.1728 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4