2-[4-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 330110
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CC(N(Cc3cocc3)CC2)CCO)c(n(nc1)CC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C18H26N4O3/c1-3-22-14(2)17(10-19-22)18(24)21-7-6-20(16(12-21)4-8-23)11-15-5-9-25-13-15/h5,9-10,13,16,23H,3-4,6-8,11-12H2,1-2H3
• InChIKey: FPQSITCNUDDHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1-ethyl-5-methylpyrazole-4-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-1-(3-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5212419
• LogD (pH = 7.4): 0.35875285
• Log P: 0.3969306
• 摩尔折射率: 107.7355 cm^3
• 极化性: 36.137825 Å^3
• 极化表面积: 74.74 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.95
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6