N-[2-(1H-imidazol-4-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 447307
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H14N6O/c21-14(16-6-5-12-7-15-8-17-12)11-1-3-13(4-2-11)20-9-18-19-10-20/h1-4,7-10H,5-6H2,(H,15,17)(H,16,21)
• InChIKey: AKRAPPAGKRKHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.099932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0144719
• LogD (pH = 7.4): -0.27726546
• Log P: -0.22523727
• 摩尔折射率: 89.9423 cm^3
• 极化性: 29.464455 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: -0.4
• LOG S: -2.23
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5