1-(2-methoxyphenyl)-3-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]urea

• ChemBase编号: 482998
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(ncnn1C)C(NC(=O)Nc1c(OC)cccc1)C(C)C
• Canonical SMILES: COc1ccccc1NC(=O)NC(c1ncnn1C)C(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)13(14-16-9-17-20(14)3)19-15(21)18-11-7-5-6-8-12(11)22-4/h5-10,13H,1-4H3,(H2,18,19,21)
• InChIKey: RSJNPLHNFITAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]urea
• 别名: N-(2-methoxyphenyl)-N'-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.950756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9386142
• LogD (pH = 7.4): 1.9386427
• Log P: 1.9386549
• 摩尔折射率: 96.4642 cm^3
• 极化性: 31.688934 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.74
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5