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

• ChemBase编号: 601056
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(nns1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H18FN5OS/c1-11-17(26-23-21-11)18(25)24-8-2-3-13(10-24)16-15(9-20-22-16)12-4-6-14(19)7-5-12/h4-7,9,13H,2-3,8,10H2,1H3,(H,20,22)
• InChIKey: JGJHIIZVDPROBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.37269
• 摩尔折射率: 99.2847 cm^3
• 极化性: 37.38638 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.369981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3726237
• LogD (pH = 7.4): 2.3726892

Provided by Chembridge

• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1