2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 572885
• 分子式: C17H22ClN3OS
• 平均质量: 351.89408
• 单一同位素质量: 351.11721102
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)CSCc1ccccc1Cl)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H22ClN3OS/c1-12-15(13(2)21(4)19-12)9-20(3)17(22)11-23-10-14-7-5-6-8-16(14)18/h5-8H,9-11H2,1-4H3
• InChIKey: GSHOXJDLBNYTGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.736571
• LogD (pH = 7.4): 2.7386167
• Log P: 2.738643
• 摩尔折射率: 109.4633 cm^3
• 极化性: 37.36266 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.93
• LOG S: -4.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6