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

• ChemBase编号: 726502
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n1(nnnc1C)c1cc(c2nc(nn2CCO)Cc2sccc2)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)n1nnnc1C)Cc1cccs1
• InChI: InChI=1S/C17H17N7OS/c1-12-19-21-22-24(12)14-5-2-4-13(10-14)17-18-16(20-23(17)7-8-25)11-15-6-3-9-26-15/h2-6,9-10,25H,7-8,11H2,1H3
• InChIKey: MCOJTCWDNWMSEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4648623
• LogD (pH = 7.4): 2.4649017
• Log P: 2.4649022
• 摩尔折射率: 123.1412 cm^3
• 极化性: 37.859764 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.45
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6