1-methyl-N-[3-(phenylsulfanyl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 584108
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCSc1ccccc1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCCSc1ccccc1)C
• InChI: InChI=1S/C17H23N3OS/c1-13(2)15-12-16(20(3)19-15)17(21)18-10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,18,21)
• InChIKey: AJSCEPGMERCTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(phenylsulfanyl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[3-(phenylsulfanyl)propyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[3-(phenylthio)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.433617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1563585
• LogD (pH = 7.4): 3.1564345
• Log P: 3.1564355
• 摩尔折射率: 104.3694 cm^3
• 极化性: 35.343 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.88
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7