5-methyl-1-{2-[1-(2-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 631965
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: n1(c(nc(n1)Cc1sccc1)CCn1nnnc1C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(nc1CCn1nnnc1C)Cc1cccs1
• InChI: InChI=1S/C18H19N7S/c1-13-6-3-4-8-16(13)25-18(9-10-24-14(2)20-22-23-24)19-17(21-25)12-15-7-5-11-26-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: JWCLYUHBYAZMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[1-(2-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-{2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 5-methyl-1-{2-[1-(2-methylphenyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6882005
• LogD (pH = 7.4): 3.688317
• Log P: 3.6883185
• 摩尔折射率: 115.4275 cm^3
• 极化性: 38.24557 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.41
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6