5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 825419
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CN(C(=O)CCc2nc([nH]n2)C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCc1n[nH]c(n1)C)c1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-12-6-4-5-7-15(12)23-10-13(2)22(11-18(23)25)17(24)9-8-16-19-14(3)20-21-16/h4-7,13H,8-11H2,1-3H3,(H,19,20,21)
• InChIKey: JWXAXBQFLQTWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 5-methyl-1-(2-methylphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4230652
• LogD (pH = 7.4): 1.41609
• Log P: 1.4238617
• 摩尔折射率: 95.4623 cm^3
• 极化性: 35.804344 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: 1.02
• LOG S: -2.56
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4