N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 644031
• 分子式: C16H20FN3OS
• 平均质量: 321.4129032
• 单一同位素质量: 321.1311115
• SMILES: c1(c(nn(c1)C)C)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: Cn1nc(c(c1)C(=O)NCCCSCc1ccccc1F)C
• InChI: InChI=1S/C16H20FN3OS/c1-12-14(10-20(2)19-12)16(21)18-8-5-9-22-11-13-6-3-4-7-15(13)17/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: MIDKAZOSHUECME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.505185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3782794
• LogD (pH = 7.4): 2.3784237
• Log P: 2.3784258
• 摩尔折射率: 100.2435 cm^3
• 极化性: 33.193504 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.54
• LOG S: -3.71
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7