2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 750835
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2c(O)cccc2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C18H24N4OS/c1-3-11-24-18-20-19-17(21(18)2)15-8-6-10-22(13-15)12-14-7-4-5-9-16(14)23/h3-5,7,9,15,23H,1,6,8,10-13H2,2H3
• InChIKey: QALIMDNNYMVREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-({3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.266328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030173574
• LogD (pH = 7.4): 1.5665692
• Log P: 2.3270159
• 摩尔折射率: 102.1763 cm^3
• 极化性: 38.341747 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.63
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6