5-(1-{4-[2-(2-phenylethynyl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 628485
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: n1(nnc(c1)c1c(C#Cc2ccccc2)cccc1)C(c1nnn[nH]1)C
• Canonical SMILES: CC(n1nnc(c1)c1ccccc1C#Cc1ccccc1)c1nnn[nH]1
• InChI: InChI=1S/C19H15N7/c1-14(19-21-23-24-22-19)26-13-18(20-25-26)17-10-6-5-9-16(17)12-11-15-7-3-2-4-8-15/h2-10,13-14H,1H3,(H,21,22,23,24)
• InChIKey: AGOQJXJHSGSNLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3894496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7726336
• LogD (pH = 7.4): 2.2014012
• Log P: 3.7965686
• 摩尔折射率: 106.6133 cm^3
• 极化性: 37.637337 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.5
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5