2-ethyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-(propan-2-yl)piperazine

• ChemBase编号: 488710
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C17H30N4O/c1-6-8-21-14(5)16(11-18-21)17(22)19-9-10-20(13(3)4)15(7-2)12-19/h11,13,15H,6-10,12H2,1-5H3
• InChIKey: LSPBEVKXQZHCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine
• 别名: 2-ethyl-1-isopropyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.014182775
• LogD (pH = 7.4): 1.7324837
• Log P: 2.33759
• 摩尔折射率: 102.4158 cm^3
• 极化性: 34.55234 Å^3
• 极化表面积: 41.37 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: 2.14
• LOG S: -3.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5