5-(2-fluorophenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 548117
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1sccc1C
• InChI: InChI=1S/C18H18FN3O2S/c1-12-7-8-25-17(12)10-22(2)18(23)15-9-13(20-21-15)11-24-16-6-4-3-5-14(16)19/h3-9H,10-11H2,1-2H3,(H,20,21)
• InChIKey: YJALQGMHYWGSQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.741541
• LogD (pH = 7.4): 3.7406726
• Log P: 3.7415533
• 摩尔折射率: 95.9586 cm^3
• 极化性: 35.494934 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.4
• LOG S: -4.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6