1-(4-chloro-2-ethylphenyl)-3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 744257
• 分子式: C13H16ClN5O2
• 平均质量: 309.75144
• 单一同位素质量: 309.09925246
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Nc1c(cc(cc1)Cl)CC)C
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H16ClN5O2/c1-3-8-6-9(14)4-5-10(8)16-12(20)15-7(2)11-17-13(21)19-18-11/h4-7H,3H2,1-2H3,(H2,15,16,20)(H2,17,18,19,21)
• InChIKey: IWVBOLDCMOJCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-ethylphenyl)-3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(4-chloro-2-ethylphenyl)-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(4-chloro-2-ethylphenyl)-N'-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.142584
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.3724427
• LogD (pH = 7.4): 2.307013
• Log P: 2.3733563
• 摩尔折射率: 80.0418 cm^3
• 极化性: 29.782667 Å^3
• 极化表面积: 94.62 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: 4
• Log P: 1.78
• LOG S: -2.98
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 4