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

• ChemBase编号: 746744
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)C(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C19H19N3O2S/c1-13-6-3-4-7-17(13)24-14-11-22(12-14)19(23)16-10-15(20-21(16)2)18-8-5-9-25-18/h3-10,14H,11-12H2,1-2H3
• InChIKey: BAXAKCCRFUGTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-3-(thiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 1-methyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-3-(thiophen-2-yl)pyrazole
• 别名: 1-methyl-5-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-3-(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): 3.4750333
• LogD (pH = 7.4): 3.4750361
• Log P: 3.4750364
• 摩尔折射率: 108.6594 cm^3
• 极化性: 38.18539 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: 1.67
• LOG S: -3.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4