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

• ChemBase编号: 861126
• 分子式: C14H11N7O
• 平均质量: 293.28344
• 单一同位素质量: 293.10250801
• SMILES: n1(c(n[nH]c1=O)Cc1nnn[nH]1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1[nH]nc(n1c1cccc2c1cccc2)Cc1nnn[nH]1
• InChI: InChI=1S/C14H11N7O/c22-14-18-17-13(8-12-15-19-20-16-12)21(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,18,22)(H,15,16,19,20)
• InChIKey: WMEALYRCIMAYBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4875298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18365856
• LogD (pH = 7.4): 0.1650233
• Log P: 1.7789273
• 摩尔折射率: 80.7498 cm^3
• 极化性: 30.346594 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.44
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 3