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

• ChemBase编号: 595753
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H27N5O2S/c1-13(2)22-8-7-21(10-14(22)6-9-23)11-15-4-5-16(24-15)25-17-19-18-12-20(17)3/h4-5,12-14,23H,6-11H2,1-3H3
• InChIKey: QBYWCFCCIIMHEM-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-(propan-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-isopropyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-[1-isopropyl-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: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6582435
• LogD (pH = 7.4): 0.10722551
• Log P: 1.1320615
• 摩尔折射率: 102.5154 cm^3
• 极化性: 38.9256 Å^3
• 极化表面积: 70.56 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: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.73
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 6