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

• ChemBase编号: 856374
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)c2nnnn2c2ccccc2)nn(c1=O)C
• InChI: InChI=1S/C18H24N8O/c1-3-25-16(20-23(2)18(25)27)13-14-9-11-24(12-10-14)17-19-21-22-26(17)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
• InChIKey: HRLVAFRLHGLKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)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-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(1-phenyl-1H-tetrazol-5-yl)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): 2.5323234
• LogD (pH = 7.4): 2.5323236
• Log P: 2.5323236
• 摩尔折射率: 104.9157 cm^3
• 极化性: 38.681904 Å^3
• 极化表面积: 82.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5