N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 358874
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(ncc1)C(C)C)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: CC(n1nccc1C(=O)NCCSCc1ccccc1C)C
• InChI: InChI=1S/C17H23N3OS/c1-13(2)20-16(8-9-19-20)17(21)18-10-11-22-12-15-7-5-4-6-14(15)3/h4-9,13H,10-12H2,1-3H3,(H,18,21)
• InChIKey: XUQRMZMFFAQBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)pyrazole-3-carboxamide
• 别名: 1-isopropyl-N-{2-[(2-methylbenzyl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0952785
• LogD (pH = 7.4): 3.0952919
• Log P: 3.095292
• 摩尔折射率: 104.8103 cm^3
• 极化性: 35.363743 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: 2.58
• LOG S: -3.72
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7