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

• ChemBase编号: 512918
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2nc3c(c(c2)O)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-2-24-18(21-22-19(24)26)13-6-5-9-23(11-13)12-14-10-17(25)15-7-3-4-8-16(15)20-14/h3-4,7-8,10,13H,2,5-6,9,11-12H2,1H3,(H,20,25)(H,22,26)
• InChIKey: ZQTAOMGGGZMIFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8990965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1460476
• LogD (pH = 7.4): 2.2474883
• Log P: 2.3231933
• 摩尔折射率: 98.3758 cm^3
• 极化性: 39.097034 Å^3
• 极化表面积: 81.06 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: 2
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4