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

• ChemBase编号: 639499
• 分子式: C13H15Cl2N5O
• 平均质量: 328.1971
• 单一同位素质量: 327.06536549
• SMILES: n1nc([nH]c1CCNC(=O)Nc1c(c(c(cc1)Cl)C)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1Cl)C)Cl)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C13H15Cl2N5O/c1-7-9(14)3-4-10(12(7)15)18-13(21)16-6-5-11-17-8(2)19-20-11/h3-4H,5-6H2,1-2H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: YBRNWDBFYOYUBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.643592
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9004322
• LogD (pH = 7.4): 1.9011621
• Log P: 1.9013928
• 摩尔折射率: 85.3959 cm^3
• 极化性: 31.102407 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.66
• LOG S: -3.87
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4