N-[2-(1H-imidazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 331353
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCc2nc[nH]c2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCc1nc[nH]c1
• InChI: InChI=1S/C14H14N6O/c21-14(16-6-5-10-7-15-8-17-10)12-4-2-1-3-11(12)13-18-9-19-20-13/h1-4,7-9H,5-6H2,(H,15,17)(H,16,21)(H,18,19,20)
• InChIKey: QQJOPDWWKWQKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.832155
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0076323953
• LogD (pH = 7.4): 0.79677147
• Log P: 0.8662476
• 摩尔折射率: 90.0503 cm^3
• 极化性: 29.464668 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: -0.56
• LOG S: -2.09
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5