2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 372946
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H28N6O2S/c1-16-4-3-5-17(23-16)12-27-10-9-26(13-18(27)8-11-28)14-19-6-7-20(29-19)30-21-24-22-15-25(21)2/h3-7,15,18,28H,8-14H2,1-2H3
• InChIKey: CXZJOFPUSPRWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5776453
• LogD (pH = 7.4): 0.89763075
• Log P: 1.0783212
• 摩尔折射率: 119.873 cm^3
• 极化性: 45.696533 Å^3
• 极化表面积: 83.45 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: 8
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 8