5-amino-1-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 100307
• 分子式: C14H12F3N5O
• 平均质量: 323.2731896
• 单一同位素质量: 323.09939469
• SMILES: n1cc(c(n1CCC#N)N)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: N#CCCn1ncc(c1N)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5O/c15-14(16,17)9-3-1-4-10(7-9)21-13(23)11-8-20-22(12(11)19)6-2-5-18/h1,3-4,7-8H,2,6,19H2,(H,21,23)
• InChIKey: MAIRSGZKKBNJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-amino-1-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• 别名: 5-Amino-1-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

登记号

• MDL号: MFCD03410218
• PubChem SID: 162087371
• PubChem CID: 2060363

理论计算性质

• Acid pKa: 10.868828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.053799
• LogD (pH = 7.4): 2.0540044
• Log P: 2.0541492
• 摩尔折射率: 90.1856 cm^3
• 极化性: 27.509098 Å^3
• 极化表面积: 96.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant