3-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 533744
• 分子式: C17H18FN5OS
• 平均质量: 359.4211232
• 单一同位素质量: 359.12160944
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H18FN5OS/c1-11-16(21-10-20-11)9-25-7-6-19-17(24)15-8-14(22-23-15)12-4-2-3-5-13(12)18/h2-5,8,10H,6-7,9H2,1H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: DLHDVLQIPWOSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0776415
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8586881
• LogD (pH = 7.4): 1.579362
• Log P: 1.637583
• 摩尔折射率: 97.9441 cm^3
• 极化性: 37.354977 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7