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

• ChemBase编号: 365758
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)C)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C17H22N6O2/c1-12-3-5-14(6-4-12)23-9-13(2)22(11-16(23)24)17(25)15-10-21(8-7-18)20-19-15/h3-6,10,13H,7-9,11,18H2,1-2H3
• InChIKey: OOIDOHHATQETGK-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]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.281479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5580842
• LogD (pH = 7.4): -1.7303395
• Log P: 0.44191173
• 摩尔折射率: 104.7368 cm^3
• 极化性: 35.30094 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.09
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4