3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-5-(thiophen-2-yl)-1H-pyrazole

• ChemBase编号: 791981
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C20H21N3O2S/c1-3-14-6-4-7-15(10-14)25-16-12-23(13-16)20(24)17-11-18(22(2)21-17)19-8-5-9-26-19/h4-11,16H,3,12-13H2,1-2H3
• InChIKey: KFWFDXLEFIQQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-5-(thiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-5-(thiophen-2-yl)pyrazole
• 别名: 3-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-1-methyl-5-(2-thienyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9196043
• LogD (pH = 7.4): 3.919605
• Log P: 3.919605
• 摩尔折射率: 113.2604 cm^3
• 极化性: 40.015213 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: 2.2
• LOG S: -3.76
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5