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

• ChemBase编号: 828492
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H31N5O2/c1-5-7-8-15-18-22(17(24)21(15)6-2)13-16(23)20-11-9-19(10-12-20)14(3)4/h14H,5-13H2,1-4H3
• InChIKey: PRQVEQKHMNUGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-{2-oxo-2-[4-(propan-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-(4-isopropylpiperazin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-[2-(4-isopropyl-1-piperazinyl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.551944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48366612
• LogD (pH = 7.4): 1.1796193
• Log P: 1.5728703
• 摩尔折射率: 94.4542 cm^3
• 极化性: 36.406345 Å^3
• 极化表面积: 59.46 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: 0.53
• LOG S: -2.11
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 7