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

• ChemBase编号: 758415
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2cnccc2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5S/c1-3-10-23-17-20-19-16(21(17)2)15-7-5-9-22(13-15)12-14-6-4-8-18-11-14/h3-4,6,8,11,15H,1,5,7,9-10,12-13H2,2H3
• InChIKey: ARIMOCDJKUXCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16733687
• LogD (pH = 7.4): 1.6004225
• Log P: 2.330338
• 摩尔折射率: 98.0385 cm^3
• 极化性: 36.839325 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 0.94
• LOG S: -3.68
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6