4-ethyl-1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 539736
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(nn(c1=O)Cc1nc2n(c1)cccc2C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cn2c(n1)c(C)ccc2)C1CCCNC1
• InChI: InChI=1S/C18H24N6O/c1-3-23-17(14-7-4-8-19-10-14)21-24(18(23)25)12-15-11-22-9-5-6-13(2)16(22)20-15/h5-6,9,11,14,19H,3-4,7-8,10,12H2,1-2H3
• InChIKey: AHNAQPLHKQRSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8191803
• LogD (pH = 7.4): -0.45602787
• Log P: 1.609457
• 摩尔折射率: 96.9952 cm^3
• 极化性: 36.608856 Å^3
• 极化表面积: 65.24 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.1
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 4