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

• ChemBase编号: 741810
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1nccn1C
• InChI: InChI=1S/C13H16F3N5O/c1-3-5-21(8-11-17-4-6-20(11)2)12(22)9-7-10(19-18-9)13(14,15)16/h4,6-7H,3,5,8H2,1-2H3,(H,18,19)
• InChIKey: PMZXMFVGNPPVFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.333939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9921037
• LogD (pH = 7.4): 1.4768071
• Log P: 1.5412982
• 摩尔折射率: 75.1601 cm^3
• 极化性: 26.810654 Å^3
• 极化表面积: 66.81 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: 0.65
• LOG S: -2.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6