5-(2,4-difluorophenoxymethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 533412
• 分子式: C16H13F2N3O2S
• 平均质量: 349.3551264
• 单一同位素质量: 349.06965411
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NCc1cscc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NCc1cscc1
• InChI: InChI=1S/C16H13F2N3O2S/c17-11-1-2-15(13(18)5-11)23-8-12-6-14(21-20-12)16(22)19-7-10-3-4-24-9-10/h1-6,9H,7-8H2,(H,19,22)(H,20,21)
• InChIKey: RAXBGQLJQYNNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(3-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0146127
• LogD (pH = 7.4): 3.0065124
• Log P: 3.0147183
• 摩尔折射率: 86.453 cm^3
• 极化性: 31.686722 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: 3.4
• LOG S: -5.91
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6