2-ethyl-1-(propan-2-yl)-4-(3-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 740989
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-5-7-15-14(10-17-18-15)16(21)19-8-9-20(12(3)4)13(6-2)11-19/h10,12-13H,5-9,11H2,1-4H3,(H,17,18)
• InChIKey: SSWBHSIZQAHSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(propan-2-yl)-4-(3-propyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-(3-propyl-1H-pyrazole-4-carbonyl)piperazine
• 别名: 2-ethyl-1-isopropyl-4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 11.458381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07144391
• LogD (pH = 7.4): 1.8158653
• Log P: 2.4114969
• 摩尔折射率: 86.5969 cm^3
• 极化性: 32.79006 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.29
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5