1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 513953
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H26N4O3/c1-20-11-15(10-19-20)2-3-18(24)22-7-6-21(17(13-22)4-8-23)12-16-5-9-25-14-16/h5,9-11,14,17,23H,2-4,6-8,12-13H2,1H3
• InChIKey: OWPGJYIBRYUFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 2-{1-(3-furylmethyl)-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]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): -0.86013234
• LogD (pH = 7.4): 0.20233011
• Log P: 0.26529536
• 摩尔折射率: 106.4896 cm^3
• 极化性: 36.41813 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: -0.03
• LOG S: -3.01
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 7