5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 816421
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(C1)Oc1c(C)cccc1C)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-6-23-18(10-17(21-23)13(2)3)20(24)22-11-16(12-22)25-19-14(4)8-7-9-15(19)5/h7-10,13,16H,6,11-12H2,1-5H3
• InChIKey: QSWFFHSZUQSDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-3-isopropylpyrazole
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-ethyl-3-isopropyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9098656
• LogD (pH = 7.4): 3.9099333
• Log P: 3.9099343
• 摩尔折射率: 110.588 cm^3
• 极化性: 37.62 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: 2.26
• LOG S: -3.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5