2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 770304
• 分子式: C15H18ClN3OS
• 平均质量: 323.84092
• 单一同位素质量: 323.08591089
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1c(C)n[nH]c1C)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3OS/c1-10-13(11(2)19-18-10)7-17-15(20)9-21-8-12-5-3-4-6-14(12)16/h3-6H,7-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: CXLUFZMNMRECJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.388553
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3884633
• LogD (pH = 7.4): 2.3912551
• Log P: 2.391291
• 摩尔折射率: 89.3506 cm^3
• 极化性: 33.766056 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.83
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6