1-(3-methoxy-4-methylphenyl)-3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 329715
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1cc(c(cc1)C)OC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1ccc(c(c1)OC)C)C
• InChI: InChI=1S/C17H25N5O3/c1-12-6-7-14(10-15(12)25-4)20-17(23)19-13(2)16-21-18-11-22(16)8-5-9-24-3/h6-7,10-11,13H,5,8-9H2,1-4H3,(H2,19,20,23)
• InChIKey: UDWZIKJUPJCRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-methylphenyl)-3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 1-(3-methoxy-4-methylphenyl)-3-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(3-methoxy-4-methylphenyl)-N'-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.484349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9808679
• LogD (pH = 7.4): 0.98097754
• Log P: 0.98097926
• 摩尔折射率: 98.4089 cm^3
• 极化性: 36.01049 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.16
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 8