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

• ChemBase编号: 670187
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2CCC(c3c(c4c(C)cccc4)cn[nH]3)CC2)c(ncs1)C
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C20H22N4OS/c1-13-5-3-4-6-16(13)17-11-22-23-18(17)15-7-9-24(10-8-15)20(25)19-14(2)21-12-26-19/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,23)
• InChIKey: ZJGPUCZUHRMOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1,3-thiazol-5-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): 2.7718277
• LogD (pH = 7.4): 2.7719069
• Log P: 2.771908
• 摩尔折射率: 105.1187 cm^3
• 极化性: 40.30006 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: 2.18
• LOG S: -3.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3