3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-(difluoromethyl)-1H-pyrazole

• ChemBase编号: 856008
• 分子式: C14H12ClF2N3O2
• 平均质量: 327.7137864
• 单一同位素质量: 327.05861076
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C14H12ClF2N3O2/c15-10-3-1-2-4-12(10)22-9-7-19(8-9)13(21)11-5-6-20(18-11)14(16)17/h1-6,9,14H,7-8H2
• InChIKey: TXGDALQIBMUJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-(difluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-(difluoromethyl)pyrazole
• 别名: 3-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-1-(difluoromethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.148043
• LogD (pH = 7.4): 3.1480434
• Log P: 3.1480434
• 摩尔折射率: 86.5283 cm^3
• 极化性: 28.445059 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: 0.52
• LOG S: -2.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4