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

• ChemBase编号: 535813
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2nc3ncccc3cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C19H22N6O2/c1-2-25-16(22-23-19(25)27)12-13-7-10-24(11-8-13)18(26)15-6-5-14-4-3-9-20-17(14)21-15/h3-6,9,13H,2,7-8,10-12H2,1H3,(H,23,27)
• InChIKey: GJUXDVOFSOXLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(1,8-naphthyridine-2-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(1,8-naphthyridine-2-carbonyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(1,8-naphthyridin-2-ylcarbonyl)piperidin-4-yl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4277527
• LogD (pH = 7.4): 1.4274526
• Log P: 1.4277588
• 摩尔折射率: 101.0192 cm^3
• 极化性: 38.265324 Å^3
• 极化表面积: 90.79 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: 0.84
• LOG S: -2.59
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4