4-chloro-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 748645
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C17H20ClN3O2/c1-4-12-7-5-6-8-14(12)23-13-9-21(10-13)17(22)16-15(18)11(2)19-20(16)3/h5-8,13H,4,9-10H2,1-3H3
• InChIKey: YLOKVRZKQHANGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8447733
• LogD (pH = 7.4): 2.8447957
• Log P: 2.844796
• 摩尔折射率: 101.0026 cm^3
• 极化性: 34.11954 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: 2.38
• LOG S: -3.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4