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

• ChemBase编号: 843835
• 分子式: C20H22N4OS2
• 平均质量: 398.54488
• 单一同位素质量: 398.12350334
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(c2c(c3c(C)cccc3)cn[nH]2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C20H22N4OS2/c1-13-5-3-4-6-15(13)16-11-21-23-18(16)14-7-9-24(10-8-14)19(25)17-12-27-20(22-17)26-2/h3-6,11-12,14H,7-10H2,1-2H3,(H,21,23)
• InChIKey: IUDHLBVNWQXKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2063494
• LogD (pH = 7.4): 4.206415
• Log P: 4.2064157
• 摩尔折射率: 112.6033 cm^3
• 极化性: 43.455257 Å^3
• 极化表面积: 61.88 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: 2.97
• LOG S: -6.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3