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

• ChemBase编号: 479565
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccccc1n1cncn1)C
• InChI: InChI=1S/C18H23N5O2/c1-13(2)10-21-8-9-22(14(3)17(21)24)18(25)15-6-4-5-7-16(15)23-12-19-11-20-23/h4-7,11-14H,8-10H2,1-3H3
• InChIKey: XSDHKDBXDMYLNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.38
• LOG S: -2.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.4303759
• LogD (pH = 7.4): 1.4304712
• Log P: 1.4304724
• 摩尔折射率: 96.4349 cm^3
• 极化性: 36.42072 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.625898
• 质子受体: 4
• 质子供体: 0