1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(2-ethoxyethyl)piperazine

• ChemBase编号: 577258
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCN(CC1)CCOCC
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C16H26N4O2/c1-3-22-11-10-19-6-8-20(9-7-19)16(21)14-12(2)17-18-15(14)13-4-5-13/h13H,3-11H2,1-2H3,(H,17,18)
• InChIKey: IZPCWOCCSDCQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(2-ethoxyethyl)piperazine
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-4-(2-ethoxyethyl)piperazine
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(2-ethoxyethyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.848916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72942847
• LogD (pH = 7.4): 0.40951604
• Log P: 0.48707506
• 摩尔折射率: 87.394 cm^3
• 极化性: 32.69337 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.0
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6