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

• ChemBase编号: 641749
• 分子式: C11H12F3N5O
• 平均质量: 287.2410896
• 单一同位素质量: 287.09939469
• SMILES: c1(cc([nH]n1)C(=O)NCCCn1cncc1)C(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCCCn1cncc1
• InChI: InChI=1S/C11H12F3N5O/c12-11(13,14)9-6-8(17-18-9)10(20)16-2-1-4-19-5-3-15-7-19/h3,5-7H,1-2,4H2,(H,16,20)(H,17,18)
• InChIKey: CZEGODGVUNUCTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.380637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.031075584
• LogD (pH = 7.4): 0.3905367
• Log P: 0.33323303
• 摩尔折射率: 66.0056 cm^3
• 极化性: 23.291393 Å^3
• 极化表面积: 75.6 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: 2
• Log P: -0.02
• LOG S: -2.59
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6