3-butyl-4-ethyl-1-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 624372
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H28N6O2/c1-3-5-8-17-21-25(19(27)24(17)4-2)15-18(26)23-13-11-22(12-14-23)16-9-6-7-10-20-16/h6-7,9-10H,3-5,8,11-15H2,1-2H3
• InChIKey: VBUMIADBCNXYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.551661
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2003545
• LogD (pH = 7.4): 2.0254564
• Log P: 2.0673926
• 摩尔折射率: 103.9419 cm^3
• 极化性: 39.201595 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.26
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7