1-(4-{[1-(2-hydroxybutyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 431537
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n1(c(nc(n1)C)Cc1cc(sc1)C(=O)C)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1Cc1csc(c1)C(=O)C)C)O
• InChI: InChI=1S/C14H19N3O2S/c1-4-12(19)7-17-14(15-10(3)16-17)6-11-5-13(9(2)18)20-8-11/h5,8,12,19H,4,6-7H2,1-3H3
• InChIKey: OXIFUXIGQABMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(2-hydroxybutyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(2-hydroxybutyl)-5-methyl-1,2,4-triazol-3-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[1-(2-hydroxybutyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.517688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.793231
• LogD (pH = 7.4): 1.7935405
• Log P: 1.7935444
• 摩尔折射率: 90.4503 cm^3
• 极化性: 29.725073 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.95
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6