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

• ChemBase编号: 489406
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c1(C(=O)N2CC(C2)OCc2ccc(F)cc2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(C1)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C19H18FN3O2S/c1-12-2-7-18(26-12)16-8-17(22-21-16)19(24)23-9-15(10-23)25-11-13-3-5-14(20)6-4-13/h2-8,15H,9-11H2,1H3,(H,21,22)
• InChIKey: HXDODFVVJOPYQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.960434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6597981
• LogD (pH = 7.4): 3.6484535
• Log P: 3.6599495
• 摩尔折射率: 98.7788 cm^3
• 极化性: 37.948994 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5