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

• ChemBase编号: 850022
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2CCN(C(=O)CCc3cc(cc(c3)C)C)CC2)nc[nH]n1
• Canonical SMILES: Cc1cc(CCC(=O)N2CCN(CC2)C(=O)c2n[nH]cn2)cc(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-9-14(2)11-15(10-13)3-4-16(24)22-5-7-23(8-6-22)18(25)17-19-12-20-21-17/h9-12H,3-8H2,1-2H3,(H,19,20,21)
• InChIKey: BEEJLEZKHAFUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethylphenyl)propanoyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9205266
• LogD (pH = 7.4): 1.8621252
• Log P: 1.9213269
• 摩尔折射率: 97.1788 cm^3
• 极化性: 35.620167 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.93
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4