1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 508006
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCCC1c1nccs1)C)C
• InChI: InChI=1S/C17H24N4OS/c1-12(2)10-13-11-15(20(3)19-13)17(22)21-8-5-4-6-14(21)16-18-7-9-23-16/h7,9,11-12,14H,4-6,8,10H2,1-3H3
• InChIKey: MJNVUVORVZPXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7010999
• LogD (pH = 7.4): 2.7013447
• Log P: 2.701348
• 摩尔折射率: 103.114 cm^3
• 极化性: 34.893147 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.51
• LOG S: -2.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4