3-ethyl-4-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 682934
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H25N3OS/c1-4-16-14(3)17(21-20-16)18(22)19-9-6-10-23-12-15-8-5-7-13(2)11-15/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: DCVNMACTNWUNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.820695
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7593095
• LogD (pH = 7.4): 3.75941
• Log P: 3.7594275
• 摩尔折射率: 99.3979 cm^3
• 极化性: 37.128693 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 8