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

• ChemBase编号: 656703
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CC2(n3c(=NC2=O)cccc3)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CC1(C)C(=O)N=c2n1cccc2
• InChI: InChI=1S/C19H24N6O3/c1-3-24-16(21-22-18(24)28)13-7-10-23(11-8-13)15(26)12-19(2)17(27)20-14-6-4-5-9-25(14)19/h4-6,9,13H,3,7-8,10-12H2,1-2H3,(H,22,28)
• InChIKey: ZJTKZJSBFZHZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1844626
• LogD (pH = 7.4): -0.1847687
• Log P: -0.18445681
• 摩尔折射率: 103.6112 cm^3
• 极化性: 38.6193 Å^3
• 极化表面积: 97.68 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: 0.95
• LOG S: -2.81
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 4