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

• ChemBase编号: 318814
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1c(C)cccc1)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C14H19N5O/c1-4-19-10-15-13(17-19)16-14(20)18(3)9-12-8-6-5-7-11(12)2/h5-8,10H,4,9H2,1-3H3,(H,16,17,20)
• InChIKey: RRQSRAPLZUJFCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.641615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3395913
• LogD (pH = 7.4): 2.3395681
• Log P: 2.3395917
• 摩尔折射率: 91.817 cm^3
• 极化性: 29.083939 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.26
• LOG S: -3.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4