3-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 535766
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H21N5O2/c1-4-17-6-5-16(8-12(17,2)3)10(18)7-9-13-11(19)15-14-9/h4-8H2,1-3H3,(H2,13,14,15,19)
• InChIKey: BRQSLHNFRDXGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.581589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5340934
• LogD (pH = 7.4): -0.80957896
• Log P: -0.51363885
• 摩尔折射率: 70.981 cm^3
• 极化性: 27.236221 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.08
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3