N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 494353
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(n[nH]1)C(F)(F)F)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H16F3N5O/c1-7-4-8(2)21(20-7)9(3)6-17-12(22)10-5-11(19-18-10)13(14,15)16/h4-5,9H,6H2,1-3H3,(H,17,22)(H,18,19)
• InChIKey: HBQDOJFPGBEMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.367658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5091703
• LogD (pH = 7.4): 1.4692059
• Log P: 1.5125335
• 摩尔折射率: 86.3521 cm^3
• 极化性: 26.736895 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.7
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5