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

• ChemBase编号: 604283
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1(ncc(c1)CNC(=O)c1cc(n2cnnc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H16N6O/c26-19(16-5-4-8-18(9-16)24-13-21-22-14-24)20-10-15-11-23-25(12-15)17-6-2-1-3-7-17/h1-9,11-14H,10H2,(H,20,26)
• InChIKey: OVIIPBLLHPFDRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6603993
• LogD (pH = 7.4): 1.6605645
• Log P: 1.6605667
• 摩尔折射率: 111.172 cm^3
• 极化性: 37.87602 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.57
• LOG S: -5.69
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5