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

• ChemBase编号: 319801
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1(nnnc1)c1ccc(CC(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H15N7O/c22-14(16-6-5-12-8-15-9-17-12)7-11-1-3-13(4-2-11)21-10-18-19-20-21/h1-4,8-10H,5-7H2,(H,15,17)(H,16,22)
• InChIKey: UFZYFTNWPMNNDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7994605
• LogD (pH = 7.4): -0.062387265
• Log P: -0.010360383
• 摩尔折射率: 82.764 cm^3
• 极化性: 30.655575 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.0
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6