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

• ChemBase编号: 841196
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)CCn1ncnc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)CCn1ncnc1)C
• InChI: InChI=1S/C14H23N5O2/c1-11(2)8-17-6-7-19(12(3)14(17)21)13(20)4-5-18-10-15-9-16-18/h9-12H,4-8H2,1-3H3
• InChIKey: CADRJJIZIAEZKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17031589
• LogD (pH = 7.4): -0.17007597
• Log P: -0.1700729
• 摩尔折射率: 90.5044 cm^3
• 极化性: 30.091524 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.2
• LOG S: -2.48
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5