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

• ChemBase编号: 580750
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C18H18FN3O2S/c1-12(17-7-4-8-25-17)22(2)18(23)16-10-14(20-21-16)11-24-15-6-3-5-13(19)9-15/h3-10,12H,11H2,1-2H3,(H,20,21)
• InChIKey: QNIJCIHGBNMBBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6446946
• LogD (pH = 7.4): 3.6438181
• Log P: 3.644707
• 摩尔折射率: 95.3362 cm^3
• 极化性: 35.574852 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: 1.81
• LOG S: -3.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6