2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 387001
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1(c2nccs2)c(CN2CC(N(Cc3oc(cc3)C)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H26N4O2S/c1-16-4-5-19(26-16)15-23-10-9-22(13-17(23)6-11-25)14-18-3-2-8-24(18)20-21-7-12-27-20/h2-5,7-8,12,17,25H,6,9-11,13-15H2,1H3
• InChIKey: XRTCZVHYUFNHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-[(5-methyl-2-furyl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10082774
• LogD (pH = 7.4): 1.8372126
• Log P: 2.4002306
• 摩尔折射率: 117.9435 cm^3
• 极化性: 41.31789 Å^3
• 极化表面积: 57.67 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: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.27
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7