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

• ChemBase编号: 739519
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: c1(nc(nn1CC)CC1CCN(CC1)C)c1cc2n(nnn2)cc1
• Canonical SMILES: CCn1nc(nc1c1ccn2c(c1)nnn2)CC1CCN(CC1)C
• InChI: InChI=1S/C16H22N8/c1-3-23-16(13-6-9-24-15(11-13)18-20-21-24)17-14(19-23)10-12-4-7-22(2)8-5-12/h6,9,11-12H,3-5,7-8,10H2,1-2H3
• InChIKey: OVICOIKLTHPMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine
• IUPAC传统名: 4-[(1-ethyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine
• 别名: 7-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.061738
• LogD (pH = 7.4): 0.6245443
• Log P: 2.1541688
• 摩尔折射率: 127.0043 cm^3
• 极化性: 34.952316 Å^3
• 极化表面积: 77.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.71
• 极化表面积: 77.03 Å^2
• 可自由旋转的化学键: 4