N-[2-(1H-imidazol-4-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 533204
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCc2nc[nH]c2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H13N7O/c21-13(15-6-5-9-7-14-8-16-9)11-4-2-1-3-10(11)12-17-19-20-18-12/h1-4,7-8H,5-6H2,(H,14,16)(H,15,21)(H,17,18,19,20)
• InChIKey: WRPNPUFWKZEKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.7253399
• LogD (pH = 7.4): -1.4018677
• Log P: -1.5443021
• 摩尔折射率: 89.1399 cm^3
• 极化性: 28.622662 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.132575
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: -0.63
• LOG S: -2.04
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5