1-(3-methoxy-4-methylphenyl)-3-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase编号: 337431
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(ncnn1CCC)C(NC(=O)Nc1cc(c(cc1)C)OC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)Nc1ccc(c(c1)OC)C)C
• InChI: InChI=1S/C16H23N5O2/c1-5-8-21-15(17-10-18-21)12(3)19-16(22)20-13-7-6-11(2)14(9-13)23-4/h6-7,9-10,12H,5,8H2,1-4H3,(H2,19,20,22)
• InChIKey: VZPOOXSWCTWXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4438725
• LogD (pH = 7.4): 2.4439106
• Log P: 2.4439113
• 摩尔折射率: 101.7824 cm^3
• 极化性: 33.448544 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.66
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6