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

• ChemBase编号: 380560
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1sccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C17H16FN3O2S/c1-21(10-15-6-3-7-24-15)17(22)16-9-13(19-20-16)11-23-14-5-2-4-12(18)8-14/h2-9H,10-11H2,1H3,(H,19,20)
• InChIKey: JAXGYCNIANBGNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 10.081822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2281196
• LogD (pH = 7.4): 3.2272513
• Log P: 3.228132
• 摩尔折射率: 90.9174 cm^3
• 极化性: 33.745186 Å^3

Provided by Chembridge

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.71