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

• ChemBase编号: 782801
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C(C)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCNC(=O)C1C(C)C
• InChI: InChI=1S/C14H22N4O2/c1-5-10-9(4)11(17-16-10)14(20)18-7-6-15-13(19)12(18)8(2)3/h8,12H,5-7H2,1-4H3,(H,15,19)(H,16,17)
• InChIKey: JUPWLIPGLDWUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-isopropylpiperazin-2-one
• 别名: 4-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 11.650286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0200907
• LogD (pH = 7.4): 1.0201769
• Log P: 1.020202
• 摩尔折射率: 77.0783 cm^3
• 极化性: 28.754667 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.72
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3