4-(3-phenoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 702429
• 分子式: C16H13N7O2
• 平均质量: 335.32012
• 单一同位素质量: 335.11307269
• SMILES: n1(c(n[nH]c1=O)Cc1nnn[nH]1)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=c1[nH]nc(n1c1cccc(c1)Oc1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C16H13N7O2/c24-16-20-19-15(10-14-17-21-22-18-14)23(16)11-5-4-8-13(9-11)25-12-6-2-1-3-7-12/h1-9H,10H2,(H,20,24)(H,17,18,21,22)
• InChIKey: WSEXJURXVGGZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3-phenoxyphenyl)-5-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-phenoxyphenyl)-5-(1H-tetrazol-5-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 2.48753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6944691
• LogD (pH = 7.4): 0.67584103
• Log P: 2.2897377
• 摩尔折射率: 90.5404 cm^3
• 极化性: 33.21608 Å^3
• 极化表面积: 108.39 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 114.37 Å^2
• 可自由旋转的化学键: 5