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

• ChemBase编号: 697231
• 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(cc1)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H20N4O2S/c1-13-5-3-4-6-16(13)23-15-10-22(11-15)9-14-7-8-17(24-14)25-18-20-19-12-21(18)2/h3-8,12,15H,9-11H2,1-2H3
• InChIKey: ZXNTYEBCMWTJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}furan-2-yl)sulfanyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-[(5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}furan-2-yl)sulfanyl]-1,2,4-triazole
• 别名: 4-methyl-3-[(5-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}-2-furyl)thio]-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): 2.6064577
• LogD (pH = 7.4): 3.1151352
• Log P: 3.1276472
• 摩尔折射率: 99.7646 cm^3
• 极化性: 37.75861 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: 2.98
• LOG S: -3.34
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6