{2-[1-(3-chloro-2-methylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}urea

• ChemBase编号: 566571
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: n1(nc(nc1CCNC(=O)N)C(C)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: NC(=O)NCCc1nc(nn1c1cccc(c1C)Cl)C(C)C
• InChI: InChI=1S/C15H20ClN5O/c1-9(2)14-19-13(7-8-18-15(17)22)21(20-14)12-6-4-5-11(16)10(12)3/h4-6,9H,7-8H2,1-3H3,(H3,17,18,22)
• InChIKey: ZFVFERCZTPGPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[1-(3-chloro-2-methylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}urea
• IUPAC传统名: 2-[2-(3-chloro-2-methylphenyl)-5-isopropyl-1,2,4-triazol-3-yl]ethylurea
• 别名: N-{2-[1-(3-chloro-2-methylphenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.423537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1824806
• LogD (pH = 7.4): 3.1825035
• Log P: 3.1825037
• 摩尔折射率: 87.8859 cm^3
• 极化性: 33.48003 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.72
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5