5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole

• ChemBase编号: 378434
• 分子式: C18H16FN3OS
• 平均质量: 341.4025432
• 单一同位素质量: 341.09981137
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H16FN3OS/c1-11-2-7-17(24-11)14-10-15(21-20-14)18(23)22-9-8-16(22)12-3-5-13(19)6-4-12/h2-7,10,16H,8-9H2,1H3,(H,20,21)
• InChIKey: CHHKURTWSSDJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole
• 别名: 5-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}-3-(5-methyl-2-thienyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 8.956137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.766732
• LogD (pH = 7.4): 3.755276
• Log P: 3.7668848
• 摩尔折射率: 92.6007 cm^3
• 极化性: 35.39995 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3