1-(3-methoxypropyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 339179
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(C(=O)N2CCN(CC2)CCCOC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)CCCOC
• InChI: InChI=1S/C16H28N4O2/c1-4-6-20-14(2)15(13-17-20)16(21)19-10-8-18(9-11-19)7-5-12-22-3/h13H,4-12H2,1-3H3
• InChIKey: IEJMJYSSTUKMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0883973
• LogD (pH = 7.4): 0.4156627
• Log P: 0.63809377
• 摩尔折射率: 100.2145 cm^3
• 极化性: 33.415386 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.85
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7