5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 3966
• 分子式: C14H25N3O2S
• 平均质量: 299.4322
• 单一同位素质量: 299.16674806
• SMILES: [nH]1nnc(c1SC(CCCCC)CCCCC)C(=O)O
• Canonical SMILES: CCCCCC(Sc1[nH]nnc1C(=O)O)CCCCC
• InChI: InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: GROSWUGUHPUYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid
• 别名: 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole

登记号

• PubChem SID: 46506477; 160967401
• PubChem CID: 444302

理论计算性质

JChem

• Acid pKa: 2.9578567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4573648
• LogD (pH = 7.4): 1.6275668
• Log P: 4.935779
• 摩尔折射率: 82.9186 cm^3
• 极化性: 31.934715 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.19
• LOG S: -4.66
• 溶解度: 6.62e-03 g/l

详细说明

DrugBank - DB04374

Drug information: experimental