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

• ChemBase编号: 423682
• 分子式: C17H22ClN3OS
• 平均质量: 351.89408
• 单一同位素质量: 351.11721102
• SMILES: c1(C(N(C(=O)CSCc2c(Cl)cccc2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3OS/c1-11-17(12(2)20-19-11)13(3)21(4)16(22)10-23-9-14-7-5-6-8-15(14)18/h5-8,13H,9-10H2,1-4H3,(H,19,20)
• InChIKey: RYQJFANWZKNZDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0122795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.028832
• LogD (pH = 7.4): 3.0315077
• Log P: 3.0315418
• 摩尔折射率: 98.6661 cm^3
• 极化性: 37.442017 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.22
• LOG S: -4.52
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6