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

• ChemBase编号: 793611
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c3c(nccc3)c(cc2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C20H25N5O/c1-3-25-19(22-23-20(25)26)15-8-11-24(12-9-15)13-16-7-6-14(2)18-17(16)5-4-10-21-18/h4-7,10,15H,3,8-9,11-13H2,1-2H3,(H,23,26)
• InChIKey: WZGZLZDQDOGZTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42983577
• LogD (pH = 7.4): 0.9871194
• Log P: 2.6915817
• 摩尔折射率: 102.1123 cm^3
• 极化性: 40.269596 Å^3
• 极化表面积: 60.83 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: 2.9
• LOG S: -4.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4