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

• ChemBase编号: 533568
• 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)COc1cc(F)ccc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H18FN3O2S/c1-12-6-7-25-17(12)10-22(2)18(23)16-9-14(20-21-16)11-24-15-5-3-4-13(19)8-15/h3-9H,10-11H2,1-2H3,(H,20,21)
• InChIKey: MYYKWJZRCWEZPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.741541
• LogD (pH = 7.4): 3.7406728
• Log P: 3.7415533
• 摩尔折射率: 95.9586 cm^3
• 极化性: 35.494606 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: 1.92
• LOG S: -3.46
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6