2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 522150
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-14-21-23(13-17(24)20-11-16-8-5-9-19-10-16)18(25)22(14)12-15-6-3-2-4-7-15/h2-10H,11-13H2,1H3,(H,20,24)
• InChIKey: DCPOTKNEJGDUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.842079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9409458
• LogD (pH = 7.4): 1.0124705
• Log P: 1.0134842
• 摩尔折射率: 92.8308 cm^3
• 极化性: 35.471012 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -0.84
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6