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

• ChemBase编号: 852118
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CSCc1ccccc1Cl)C
• InChI: InChI=1S/C16H20ClN3O2S/c1-20(8-13-7-14(9-22-2)19-18-13)16(21)11-23-10-12-5-3-4-6-15(12)17/h3-7H,8-11H2,1-2H3,(H,18,19)
• InChIKey: UYAOGQKKYHUXIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.161247
• LogD (pH = 7.4): 2.1612668
• Log P: 2.1612852
• 摩尔折射率: 95.4285 cm^3
• 极化性: 36.467865 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.7
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8