N-(2-fluoro-4-methylphenyl)-2-{[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazol-4-yl]formamido}acetamide

• ChemBase编号: 603750
• 分子式: C14H13FN8O2
• 平均质量: 344.3038232
• 单一同位素质量: 344.11454992
• SMILES: c1(n2nnnc2)c(C(=O)NCC(=O)Nc2c(cc(cc2)C)F)c[nH]n1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C14H13FN8O2/c1-8-2-3-11(10(15)4-8)19-12(24)6-16-14(25)9-5-17-20-13(9)23-7-18-21-22-23/h2-5,7H,6H2,1H3,(H,16,25)(H,17,20)(H,19,24)
• InChIKey: KPILDBKZMJJVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazol-4-yl]formamido}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazol-4-yl]formamido}acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.524274
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5520191
• LogD (pH = 7.4): 0.55200505
• Log P: 0.5520366
• 摩尔折射率: 90.5884 cm^3
• 极化性: 30.793238 Å^3
• 极化表面积: 130.48 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: 6
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.63
• 极化表面积: 130.48 Å^2
• 可自由旋转的化学键: 5