N-(2-oxoazepan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 844103
• 分子式: C11H13F3N4O2
• 平均质量: 290.2417296
• 单一同位素质量: 290.09906034
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N4O2/c12-11(13,14)8-5-7(17-18-8)10(20)16-6-3-1-2-4-15-9(6)19/h5-6H,1-4H2,(H,15,19)(H,16,20)(H,17,18)
• InChIKey: HBIVIGALXDMTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxoazepan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-oxoazepan-3-yl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-oxo-3-azepanyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.356562
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.49189603
• LogD (pH = 7.4): 0.44813117
• Log P: 0.49248528
• 摩尔折射率: 63.8905 cm^3
• 极化性: 22.98907 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.53
• LOG S: -2.77
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2