5-{[4-(naphthalen-1-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 365472
• 分子式: C14H11N7
• 平均质量: 277.28404
• 单一同位素质量: 277.10759339
• SMILES: n1(c(nnc1)Cc1nnn[nH]1)c1c2c(ccc1)cccc2
• Canonical SMILES: n1nnc([nH]1)Cc1nncn1c1cccc2c1cccc2
• InChI: InChI=1S/C14H11N7/c1-2-6-11-10(4-1)5-3-7-12(11)21-9-15-18-14(21)8-13-16-19-20-17-13/h1-7,9H,8H2,(H,16,17,19,20)
• InChIKey: TWKXPXQEHFPIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(naphthalen-1-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{[4-(naphthalen-1-yl)-1,2,4-triazol-3-yl]methyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{[4-(1-naphthyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.559314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45213932
• LogD (pH = 7.4): -0.23129883
• Log P: 1.3561747
• 摩尔折射率: 91.5732 cm^3
• 极化性: 30.45465 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.78
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3