5-(3-fluorophenoxymethyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 453697
• 分子式: C16H14FN3O2S
• 平均质量: 331.3646632
• 单一同位素质量: 331.07907592
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1sccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C16H14FN3O2S/c17-11-3-1-4-13(7-11)22-10-12-8-15(20-19-12)16(21)18-9-14-5-2-6-23-14/h1-8H,9-10H2,(H,18,21)(H,19,20)
• InChIKey: QYBJFXDSQLBBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-(2-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0043502
• LogD (pH = 7.4): 2.9962354
• Log P: 3.0044558
• 摩尔折射率: 86.0207 cm^3
• 极化性: 31.917097 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.74
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6