3-(2-methoxyphenoxymethyl)-1-propyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1H-1,2,4-triazole

• ChemBase编号: 550696
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(c2cn3c(nnn3)cc2)nc(nn1CCC)COc1c(OC)cccc1
• Canonical SMILES: CCCn1nc(nc1c1ccc2n(c1)nnn2)COc1ccccc1OC
• InChI: InChI=1S/C18H19N7O2/c1-3-10-24-18(13-8-9-17-20-22-23-25(17)11-13)19-16(21-24)12-27-15-7-5-4-6-14(15)26-2/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: HGCWUEDCLPVWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxymethyl)-1-propyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyphenoxymethyl)-1-propyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1,2,4-triazole
• 别名: 6-{3-[(2-methoxyphenoxy)methyl]-1-propyl-1H-1,2,4-triazol-5-yl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3237336
• LogD (pH = 7.4): 3.3237393
• Log P: 3.3237395
• 摩尔折射率: 133.6522 cm^3
• 极化性: 37.824265 Å^3
• 极化表面积: 92.25 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: 7
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 7