1-{1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propan-1-ol

• ChemBase编号: 631399
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1(c(ncn1)C(CCSC)O)Cc1ccc(cc1)CC
• Canonical SMILES: CSCCC(c1ncnn1Cc1ccc(cc1)CC)O
• InChI: InChI=1S/C15H21N3OS/c1-3-12-4-6-13(7-5-12)10-18-15(16-11-17-18)14(19)8-9-20-2/h4-7,11,14,19H,3,8-10H2,1-2H3
• InChIKey: BZSZIUGLBVRCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propan-1-ol
• IUPAC传统名: 1-{2-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-yl}-3-(methylsulfanyl)propan-1-ol
• 别名: 1-[1-(4-ethylbenzyl)-1H-1,2,4-triazol-5-yl]-3-(methylthio)propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.383732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9230402
• LogD (pH = 7.4): 2.923058
• Log P: 2.9230587
• 摩尔折射率: 96.1158 cm^3
• 极化性: 32.253365 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.79
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7