4-methoxy-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: 455254
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2c(ccc(c2)OC)O)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C19H26N4O2S/c1-4-10-26-19-21-20-18(22(19)2)14-6-5-9-23(12-14)13-15-11-16(25-3)7-8-17(15)24/h4,7-8,11,14,24H,1,5-6,9-10,12-13H2,2-3H3
• InChIKey: GTOSWIQBDRZIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-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: 4-methoxy-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)-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.477335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0036741814
• LogD (pH = 7.4): 1.6520936
• Log P: 2.550754
• 摩尔折射率: 108.6395 cm^3
• 极化性: 40.859043 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.38
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6