4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 731962
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H22N6O2/c1-12-7-13(2)9-14(8-12)23-6-5-21(11-16(23)24)17(25)15-10-22(4-3-18)20-19-15/h7-10H,3-6,11,18H2,1-2H3
• InChIKey: BQQVUSCOBILPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-(3,5-dimethylphenyl)piperazin-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.07
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.461238
• LogD (pH = 7.4): -1.6334932
• Log P: 0.5387581
• 摩尔折射率: 105.3592 cm^3
• 极化性: 35.22656 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.289424
• 质子受体: 5