2-{2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethoxy}ethan-1-ol

• ChemBase编号: 397360
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(C(=O)N2CCN(CC2)CCOCCO)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)CCOCCO
• InChI: InChI=1S/C16H28N4O3/c1-3-4-20-14(2)15(13-17-20)16(22)19-7-5-18(6-8-19)9-11-23-12-10-21/h13,21H,3-12H2,1-2H3
• InChIKey: WIJMBRVZXCRETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]ethoxy}ethanol
• 别名: 2-(2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazin-1-yl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1609968
• LogD (pH = 7.4): -0.16456594
• Log P: -0.111967966
• 摩尔折射率: 101.6414 cm^3
• 极化性: 34.060574 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.25
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8