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

• ChemBase编号: 549193
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2cc(c(cc2)O)OCC)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C20H28N4O2S/c1-4-11-27-20-22-21-19(23(20)3)16-7-6-10-24(14-16)13-15-8-9-17(25)18(12-15)26-5-2/h4,8-9,12,16,25H,1,5-7,10-11,13-14H2,2-3H3
• InChIKey: UXCFOBDDPFRHAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.922674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93077314
• LogD (pH = 7.4): 2.6981525
• Log P: 3.3467102
• 摩尔折射率: 113.3881 cm^3
• 极化性: 42.701866 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.48
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6