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

• ChemBase编号: 593215
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc(c(cc1)Cl)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C14H18ClN5O/c1-4-20-13(16-8-17-20)10(3)18-14(21)19-11-5-6-12(15)9(2)7-11/h5-8,10H,4H2,1-3H3,(H2,18,19,21)
• InChIKey: VCFYMYQEDPNAGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.683066
• LogD (pH = 7.4): 2.683104
• Log P: 2.683105
• 摩尔折射率: 95.6 cm^3
• 极化性: 30.9758 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.72
• LOG S: -3.77
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4