3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one

• ChemBase编号: 586282
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H23N5O2/c1-3-4-5-15-18(25)22(2)10-11-23(15)17(24)14-8-6-13(7-9-14)16-19-12-20-21-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: JEFUXPJNCPEUHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0998983
• LogD (pH = 7.4): 2.0961058
• Log P: 2.0999901
• 摩尔折射率: 107.1535 cm^3
• 极化性: 36.42187 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.87
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5