3-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 786324
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(CC2)c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H20N4O2S/c1-21-12-19-20-18(21)25-17-7-6-15(24-17)11-22-9-8-16(22)13-4-3-5-14(10-13)23-2/h3-7,10,12,16H,8-9,11H2,1-2H3
• InChIKey: QWOSLZSUVQMSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-furyl)thio]-4-methyl-4H-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): 1.1442766
• LogD (pH = 7.4): 2.4674678
• Log P: 2.596938
• 摩尔折射率: 100.1124 cm^3
• 极化性: 37.829067 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.72
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6