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

• ChemBase编号: 543722
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CC(N(Cc3cocc3)CC2)CCO)c(nn(c1)CCC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cn(nc1C)CCC
• InChI: InChI=1S/C19H28N4O3/c1-3-6-23-13-18(15(2)20-23)19(25)22-8-7-21(17(12-22)4-9-24)11-16-5-10-26-14-16/h5,10,13-14,17,24H,3-4,6-9,11-12H2,1-2H3
• InChIKey: IVYUTBIDSZOZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-(3-methyl-1-propylpyrazole-4-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(3-furylmethyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinyl}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): -0.052958548
• LogD (pH = 7.4): 0.81440717
• Log P: 0.85126185
• 摩尔折射率: 111.7013 cm^3
• 极化性: 37.97116 Å^3
• 极化表面积: 74.74 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.19
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 7