N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 462961
• 分子式: C13H12FN7O
• 平均质量: 301.2790832
• 单一同位素质量: 301.10873626
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H12FN7O/c14-8-3-1-7(2-4-8)9-5-10(19-18-9)12(22)16-6-11-17-13(15)21-20-11/h1-5H,6H2,(H,16,22)(H,18,19)(H3,15,17,20,21)
• InChIKey: VZYQSSZHJYITIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.331179
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1117296
• LogD (pH = 7.4): 1.0806751
• Log P: 1.1279632
• 摩尔折射率: 79.7371 cm^3
• 极化性: 29.14192 Å^3
• 极化表面积: 125.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 4
• Log P: -0.8
• LOG S: -2.02
• 极化表面积: 125.37 Å^2