4-phenyl-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 405537
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2n(c(=O)[nH]n2)c2ccccc2)CCC1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H20N8O/c29-20-23-21-18(27(20)16-9-3-1-4-10-16)15-8-7-13-26(14-15)19-22-24-25-28(19)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H,23,29)
• InChIKey: BYKQVBNEJIQKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-[1-(1-phenyl-1H-tetrazol-5-yl)-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.253883
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.577033
• LogD (pH = 7.4): 3.571523
• Log P: 3.5771039
• 摩尔折射率: 110.3189 cm^3
• 极化性: 40.881996 Å^3
• 极化表面积: 91.54 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.09
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 4