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

• ChemBase编号: 561507
• 分子式: C14H16F3N3O2S
• 平均质量: 347.3559496
• 单一同位素质量: 347.09153243
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccc(s1)C
• InChI: InChI=1S/C14H16F3N3O2S/c1-9-3-4-10(23-9)8-20(5-6-22-2)13(21)11-7-12(19-18-11)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: YWGPBENYYHDKAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.331441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9947376
• LogD (pH = 7.4): 2.9485111
• Log P: 2.995362
• 摩尔折射率: 81.6987 cm^3
• 极化性: 29.385136 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.21
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7