5-[1-(methoxymethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 407894
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(C2(CC2)COC)nc(nn1CCC)CCSC
• Canonical SMILES: CCCn1nc(nc1C1(COC)CC1)CCSC
• InChI: InChI=1S/C13H23N3OS/c1-4-8-16-12(13(6-7-13)10-17-2)14-11(15-16)5-9-18-3/h4-10H2,1-3H3
• InChIKey: ZIFGNDDMADXOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(methoxymethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1,2,4-triazole
• 别名: 5-[1-(methoxymethyl)cyclopropyl]-3-[2-(methylthio)ethyl]-1-propyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.825307
• LogD (pH = 7.4): 2.8254664
• Log P: 2.8254685
• 摩尔折射率: 87.9805 cm^3
• 极化性: 29.298386 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.52
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8