4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-(thiophen-3-ylmethyl)aniline

• ChemBase编号: 395360
• 分子式: C12H11N5OS
• 平均质量: 273.31364
• 单一同位素质量: 273.068431
• SMILES: n1c([nH]nn1)Oc1ccc(NCc2cscc2)cc1
• Canonical SMILES: c1scc(c1)CNc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C12H11N5OS/c1-3-11(18-12-14-16-17-15-12)4-2-10(1)13-7-9-5-6-19-8-9/h1-6,8,13H,7H2,(H,14,15,16,17)
• InChIKey: HUKADMHQBPVOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-(thiophen-3-ylmethyl)aniline
• IUPAC传统名: 4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-(thiophen-3-ylmethyl)aniline
• 别名: 4-(1H-tetrazol-5-yloxy)-N-(3-thienylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 1.548066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83035743
• LogD (pH = 7.4): 0.7802343
• Log P: 1.3036299
• 摩尔折射率: 75.9449 cm^3
• 极化性: 26.99446 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.55
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5