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

• ChemBase编号: 517135
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: [nH]1c(nnc1CNC(=O)c1c[nH]nc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C13H12N6O/c20-13(10-6-15-16-7-10)14-8-11-17-12(19-18-11)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,20)(H,15,16)(H,17,18,19)
• InChIKey: AIVCELGXPGFXPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.791885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.094878756
• LogD (pH = 7.4): 0.07871603
• Log P: 0.095234305
• 摩尔折射率: 85.9327 cm^3
• 极化性: 27.626158 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 0.71
• LOG S: -3.68
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4