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

• ChemBase编号: 619843
• 分子式: C13H12ClN7O
• 平均质量: 317.73368
• 单一同位素质量: 317.07918572
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C13H12ClN7O/c14-9-10(19-20-11(9)15)13(22)16-6-8-17-12(21-18-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,16,22)(H3,15,19,20)(H,17,18,21)
• InChIKey: KITHDIVNPACQBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.030794
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.3498399
• LogD (pH = 7.4): 1.2618484
• Log P: 1.3510996
• 摩尔折射率: 94.3192 cm^3
• 极化性: 30.733276 Å^3
• 极化表面积: 125.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.66
• LOG S: -2.08
• 极化表面积: 125.37 Å^2
• 可自由旋转的化学键: 4