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

• ChemBase编号: 653717
• 分子式: C17H14FN3OS
• 平均质量: 327.3759632
• 单一同位素质量: 327.0841613
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C17H14FN3OS/c18-12-5-3-11(4-6-12)13-10-14(20-19-13)17(22)21-8-7-15(21)16-2-1-9-23-16/h1-6,9-10,15H,7-8H2,(H,19,20)
• InChIKey: WRXSUTIVRYZNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.394014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2566833
• LogD (pH = 7.4): 3.2524836
• Log P: 3.2567573
• 摩尔折射率: 87.5444 cm^3
• 极化性: 33.625294 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: 1.39
• LOG S: -2.77
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3