N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 831835
• 分子式: C15H16F3N3O2S
• 平均质量: 359.3666496
• 单一同位素质量: 359.09153243
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C15H16F3N3O2S/c16-15(17,18)13-6-12(19-20-13)14(22)21(7-10-3-5-24-9-10)8-11-2-1-4-23-11/h3,5-6,9,11H,1-2,4,7-8H2,(H,19,20)
• InChIKey: UMEGQFVVBRBDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.331907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6820025
• LogD (pH = 7.4): 2.635823
• Log P: 2.6826262
• 摩尔折射率: 84.0695 cm^3
• 极化性: 30.566406 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: 1.3
• LOG S: -2.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6