3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazole

• ChemBase编号: 717938
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(nc(nn1CC)Cc1cc(c(cc1)OC)OC)c1cc2n(nnn2)cc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)c1ccn2c(c1)nnn2)CC
• InChI: InChI=1S/C18H19N7O2/c1-4-24-18(13-7-8-25-17(11-13)20-22-23-25)19-16(21-24)10-12-5-6-14(26-2)15(9-12)27-3/h5-9,11H,4,10H2,1-3H3
• InChIKey: PRDXZRXHMCATHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1,2,4-triazole
• 别名: 7-[3-(3,4-dimethoxybenzyl)-1-ethyl-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): 2.9523976
• LogD (pH = 7.4): 2.9524238
• Log P: 2.952424
• 摩尔折射率: 134.3512 cm^3
• 极化性: 37.749126 Å^3
• 极化表面积: 92.25 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: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6