5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 479279
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(ncn1)c1ccc(SC)cc1)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)c1ncnn1c1ccc(cc1)SC
• InChI: InChI=1S/C16H22N4OS/c1-21-10-9-19-8-7-13(11-19)16-17-12-18-20(16)14-3-5-15(22-2)6-4-14/h3-6,12-13H,7-11H2,1-2H3
• InChIKey: XLLYMSFGHIFKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1-[4-(methylsulfanyl)phenyl]-1,2,4-triazole
• 别名: 5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1-[4-(methylthio)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5525312
• LogD (pH = 7.4): 1.207506
• Log P: 2.2748156
• 摩尔折射率: 92.8082 cm^3
• 极化性: 35.704487 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.01
• LOG S: -2.23
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6