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

• ChemBase编号: 655494
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1c(n[nH]c1CNC(=O)c1cc(n2nccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O/c26-19(15-8-4-9-16(12-15)25-11-5-10-21-25)20-13-17-22-18(24-23-17)14-6-2-1-3-7-14/h1-12H,13H2,(H,20,26)(H,22,23,24)
• InChIKey: KLNZWVIOUZTCBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.050638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8914464
• LogD (pH = 7.4): 2.807799
• Log P: 2.892698
• 摩尔折射率: 110.607 cm^3
• 极化性: 37.8723 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5