3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 497006
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1cc(SC)ccc1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1cccc(c1)SC)C
• InChI: InChI=1S/C15H21N5O2S/c1-19(10-14-18-16-11-20(14)7-8-22-2)15(21)17-12-5-4-6-13(9-12)23-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,21)
• InChIKey: VXDKFSCXEIROLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.173176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8482847
• LogD (pH = 7.4): 0.84839624
• Log P: 0.8483984
• 摩尔折射率: 95.2008 cm^3
• 极化性: 34.75962 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7