(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase编号: 454364
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H22N6O2S/c1-20-12-17-19-16(20)25-15-5-4-14(24-15)11-22(6-7-23-3)10-13-8-18-21(2)9-13/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: FEYZSLHBJIJWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC传统名: (2-methoxyethyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26326108
• LogD (pH = 7.4): 1.0583942
• Log P: 1.1872917
• 摩尔折射率: 111.0295 cm^3
• 极化性: 37.177418 Å^3
• 极化表面积: 74.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.42
• 极化表面积: 74.14 Å^2
• 可自由旋转的化学键: 9