4-ethyl-3-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 355942
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cn3c(nnn3)cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C16H20N8O2/c1-2-23-14(17-19-16(23)26)9-11-5-7-22(8-6-11)15(25)12-3-4-13-18-20-21-24(13)10-12/h3-4,10-11H,2,5-9H2,1H3,(H,19,26)
• InChIKey: YNNWRKVVADBVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60660446
• LogD (pH = 7.4): 0.6063023
• Log P: 0.60660845
• 摩尔折射率: 106.1468 cm^3
• 极化性: 34.521805 Å^3
• 极化表面积: 108.09 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: 1
• Log P: -2.17
• LOG S: -1.25
• 极化表面积: 114.07 Å^2
• 可自由旋转的化学键: 4