4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 856529
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)sc(nc1)C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C19H19FN4OS/c1-12-21-11-17(26-12)19(25)24-7-5-13(6-8-24)18-16(10-22-23-18)14-3-2-4-15(20)9-14/h2-4,9-11,13H,5-8H2,1H3,(H,22,23)
• InChIKey: APFDYOBZECAAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.392695
• LogD (pH = 7.4): 2.3928807
• Log P: 2.392883
• 摩尔折射率: 100.1431 cm^3
• 极化性: 38.212364 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3