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

• ChemBase编号: 676695
• 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)c1ccc(c2n[nH]cc2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O/c26-19(15-8-6-13(7-9-15)16-10-11-21-23-16)20-12-17-22-18(25-24-17)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,26)(H,21,23)(H,22,24,25)
• InChIKey: AOXNVSJHWDFUCU-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]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.050638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2482593
• LogD (pH = 7.4): 3.1647027
• Log P: 3.2496026
• 摩尔折射率: 110.6969 cm^3
• 极化性: 38.558838 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5