2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 576779
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N(C(c1ccncc1)C)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-7-8-16-20-23(18(25)22(16)6-2)13-17(24)21(4)14(3)15-9-11-19-12-10-15/h9-12,14H,5-8,13H2,1-4H3
• InChIKey: DFUWHBQSNZANCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[1-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.533971
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7675228
• LogD (pH = 7.4): 1.8741475
• Log P: 1.8757434
• 摩尔折射率: 96.1112 cm^3
• 极化性: 36.931026 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.74
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8