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

• ChemBase编号: 581184
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(NC(=O)NCc2ccc(cc2)C)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)C1CCCCC1)NCc1ccc(cc1)C
• InChI: InChI=1S/C17H23N5O/c1-12-7-9-13(10-8-12)11-18-17(23)20-16-19-15(21-22-16)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H3,18,19,20,21,22,23)
• InChIKey: UQEUXAPLUVXGBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6726694
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.33133
• LogD (pH = 7.4): 4.154908
• Log P: 4.3341575
• 摩尔折射率: 92.3096 cm^3
• 极化性: 33.875706 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: 4.45
• LOG S: -5.29
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4