3-methyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 728691
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H28N4O2/c1-6-7-21-13(4)15(10-18-21)17(23)20-9-8-19(11-12(2)3)16(22)14(20)5/h10,12,14H,6-9,11H2,1-5H3
• InChIKey: LVSVBAYPRBQTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-(5-methyl-1-propylpyrazole-4-carbonyl)-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.62587
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5378815
• LogD (pH = 7.4): 1.5379248
• Log P: 1.5379252
• 摩尔折射率: 102.2248 cm^3
• 极化性: 34.254745 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5