2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide

• ChemBase编号: 426549
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: n1[nH]c2c(c1CNC(=O)CSCc1c(Cl)cccc1)CCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3OS/c17-13-6-2-1-4-11(13)9-22-10-16(21)18-8-15-12-5-3-7-14(12)19-20-15/h1-2,4,6H,3,5,7-10H2,(H,18,21)(H,19,20)
• InChIKey: LVOVAYKXYSVZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.083959
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.913498
• LogD (pH = 7.4): 2.913608
• Log P: 2.9136105
• 摩尔折射率: 91.9999 cm^3
• 极化性: 34.88316 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: 2.77
• LOG S: -4.02
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6