3-methyl-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 764544
• 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)n(nc(c1)C(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-11(2)10-20-7-8-21(13(5)16(20)22)17(23)15-9-14(12(3)4)18-19(15)6/h9,11-13H,7-8,10H2,1-6H3
• InChIKey: FLXNYNREKAYWBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.624031
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7538546
• LogD (pH = 7.4): 1.7539262
• Log P: 1.753927
• 摩尔折射率: 101.4729 cm^3
• 极化性: 34.254078 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4