2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase编号: 393389
• 分子式: C16H20ClN3OS
• 平均质量: 337.8675
• 单一同位素质量: 337.10156096
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3OS/c1-11(7-14-8-12(2)19-20-14)18-16(21)10-22-9-13-5-3-4-6-15(13)17/h3-6,8,11H,7,9-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: CRCWJFQJHITOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.444017
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5869403
• LogD (pH = 7.4): 2.5882487
• Log P: 2.5882654
• 摩尔折射率: 93.3626 cm^3
• 极化性: 35.683586 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: 2.79
• LOG S: -4.04
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7