3-ethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 752378
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)NCCSCc2c(C)cccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C16H21N3OS/c1-3-15-14(10-18-19-15)16(20)17-8-9-21-11-13-7-5-4-6-12(13)2/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: HRRZDESTHNNNSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.668291
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.109975
• LogD (pH = 7.4): 3.1099036
• Log P: 3.110138
• 摩尔折射率: 89.7678 cm^3
• 极化性: 33.5208 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 3.46
• LOG S: -4.37
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7