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

• ChemBase编号: 491919
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2c3c(nccc3)ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cccc3c2cccn3)nn(c1=O)C
• InChI: InChI=1S/C21H25N5O2/c1-3-26-19(23-24(2)21(26)28)14-15-9-12-25(13-10-15)20(27)17-6-4-8-18-16(17)7-5-11-22-18/h4-8,11,15H,3,9-10,12-14H2,1-2H3
• InChIKey: RDUUDRGINUXFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(quinoline-5-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(quinoline-5-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(quinolin-5-ylcarbonyl)piperidin-4-yl]methyl}-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: 0
• LogD (pH = 5.5): 2.156965
• LogD (pH = 7.4): 2.1582363
• Log P: 2.1582525
• 摩尔折射率: 106.872 cm^3
• 极化性: 41.647114 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 1.52
• LOG S: -3.27
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4