5-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-1-methyl-3-propyl-1H-pyrazole

• ChemBase编号: 562462
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-3-4-13-9-16(20(2)19-13)17(22)21-10-15(11-21)23-14-7-5-12(18)6-8-14/h5-9,15H,3-4,10-11H2,1-2H3
• InChIKey: QMSBDLPZXSRONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-1-methyl-3-propyl-1H-pyrazole
• IUPAC传统名: 5-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-1-methyl-3-propylpyrazole
• 别名: 5-{[3-(4-fluorophenoxy)-1-azetidinyl]carbonyl}-1-methyl-3-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5704792
• LogD (pH = 7.4): 2.5705667
• Log P: 2.5705678
• 摩尔折射率: 95.9999 cm^3
• 极化性: 31.953455 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.12
• LOG S: -2.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5