1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 443185
• 分子式: C20H18FN3O2S
• 平均质量: 383.4392232
• 单一同位素质量: 383.11037605
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H18FN3O2S/c21-15-7-5-13(6-8-15)16-11-17(23-22-16)20(26)24-9-1-3-14(12-24)19(25)18-4-2-10-27-18/h2,4-8,10-11,14H,1,3,9,12H2,(H,22,23)
• InChIKey: AHSRWKZBRUZZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 9.4032755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5672665
• LogD (pH = 7.4): 3.5631557
• Log P: 3.5673394
• 摩尔折射率: 102.4102 cm^3
• 极化性: 39.231747 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 1.69
• LOG S: -3.44
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4