1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 817067
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C21H24N4OS/c1-3-18-20(27-14(2)23-18)21(26)25-11-7-10-16(13-25)19-17(12-22-24-19)15-8-5-4-6-9-15/h4-6,8-9,12,16H,3,7,10-11,13H2,1-2H3,(H,22,24)
• InChIKey: ZFYOJJLQKRBDMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.123501
• LogD (pH = 7.4): 3.123642
• Log P: 3.1236439
• 摩尔折射率: 109.0463 cm^3
• 极化性: 42.138214 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: 2.93
• LOG S: -4.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4