4-ethyl-1-methyl-3-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 495011
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n12c(C(=O)N3CCC(Cc4n(c(=O)n(n4)C)CC)CC3)cccc2nnn1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cccc3n2nnn3)nn(c1=O)C
• InChI: InChI=1S/C17H22N8O2/c1-3-24-15(19-22(2)17(24)27)11-12-7-9-23(10-8-12)16(26)13-5-4-6-14-18-20-21-25(13)14/h4-6,12H,3,7-11H2,1-2H3
• InChIKey: GMYXSFQGWZZZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidin-4-yl)methyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(tetrazolo[1,5-a]pyridin-5-ylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.75028557
• LogD (pH = 7.4): 0.7502856
• Log P: 0.7502856
• 摩尔折射率: 110.921 cm^3
• 极化性: 36.35341 Å^3
• 极化表面积: 99.3 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: -0.04
• LOG S: -3.18
• 极化表面积: 103.21 Å^2
• 可自由旋转的化学键: 4