N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 822237
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CSCCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H20N4OS/c1-14-4-2-3-5-16(14)13-25-11-10-21-19(24)18-12-17(22-23-18)15-6-8-20-9-7-15/h2-9,12H,10-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: KJVJPSRMRDZNOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.338894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0046656
• LogD (pH = 7.4): 3.0086744
• Log P: 3.013636
• 摩尔折射率: 103.0342 cm^3
• 极化性: 39.986923 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7