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

• ChemBase编号: 449683
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H31N5O2S/c1-15(2)6-8-24-10-9-23(12-16(24)7-11-25)13-17-4-5-18(26-17)27-19-21-20-14-22(19)3/h4-5,14-16,25H,6-13H2,1-3H3
• InChIKey: JIDYSWYMEOFJJK-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-(3-methylbutyl)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-(3-methylbutyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(3-methylbutyl)-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: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0923578
• LogD (pH = 7.4): 0.59661144
• Log P: 1.9695966
• 摩尔折射率: 111.7702 cm^3
• 极化性: 42.60171 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.59
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 8