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

• ChemBase编号: 846026
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: c1([nH]nc(c1)CNC(=O)CSCc1c(Cl)cccc1)C1CC1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C1CC1)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3OS/c17-14-4-2-1-3-12(14)9-22-10-16(21)18-8-13-7-15(20-19-13)11-5-6-11/h1-4,7,11H,5-6,8-10H2,(H,18,21)(H,19,20)
• InChIKey: GHQTYNNZZMRRCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041464
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7650394
• LogD (pH = 7.4): 2.7651594
• Log P: 2.7651618
• 摩尔折射率: 91.4303 cm^3
• 极化性: 34.95942 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: 2.93
• LOG S: -4.16
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7