2-ethoxy-6-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 683878
• 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(Cc2c(c(OCC)ccc2)O)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C20H28N4O2S/c1-4-12-27-20-22-21-19(23(20)3)16-9-7-11-24(14-16)13-15-8-6-10-17(18(15)25)26-5-2/h4,6,8,10,16,25H,1,5,7,9,11-14H2,2-3H3
• InChIKey: VJVIRAPNZQBBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({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-6-({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)-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.524688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33595455
• LogD (pH = 7.4): 1.984157
• Log P: 2.9221327
• 摩尔折射率: 113.3881 cm^3
• 极化性: 42.7021 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: -4.49
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6