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

• ChemBase编号: 404392
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H26N4OS/c1-5-13-9-19-21-15(13)14-7-6-8-22(10-14)18(23)16-12(4)20-17(24-16)11(2)3/h9,11,14H,5-8,10H2,1-4H3,(H,19,21)
• InChIKey: RMDHNTWEONTJOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9772031
• LogD (pH = 7.4): 2.9773924
• Log P: 2.9773948
• 摩尔折射率: 98.1268 cm^3
• 极化性: 36.658123 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: 2.31
• LOG S: -3.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4