2-{5-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 378489
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n1c(n(nc1Cc1sccc1)CCO)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)Cn1cnnn1)Cc1cccs1
• InChI: InChI=1S/C17H17N7OS/c25-8-7-24-17(19-16(20-24)10-15-2-1-9-26-15)14-5-3-13(4-6-14)11-23-12-18-21-22-23/h1-6,9,12,25H,7-8,10-11H2
• InChIKey: KGZVXRVAZSPOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[4-(1,2,3,4-tetrazol-1-ylmethyl)phenyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[4-(1H-tetrazol-1-ylmethyl)phenyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3012574
• LogD (pH = 7.4): 2.3013003
• Log P: 2.3013008
• 摩尔折射率: 133.8548 cm^3
• 极化性: 37.201427 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.42
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 7