2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 451583
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2CCN(C(=O)C(c3cc(ccc3)C)N(C)C)CC2)nc[nH]n1
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H24N6O2/c1-13-5-4-6-14(11-13)15(22(2)3)17(25)23-7-9-24(10-8-23)18(26)16-19-12-20-21-16/h4-6,11-12,15H,7-10H2,1-3H3,(H,19,20,21)
• InChIKey: XZBADXYYRFEPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 8.286288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90968496
• LogD (pH = 7.4): 0.62748605
• Log P: 0.69185746
• 摩尔折射率: 100.6016 cm^3
• 极化性: 37.221046 Å^3
• 极化表面积: 85.43 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: 0.23
• LOG S: -3.31
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4