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

• ChemBase编号: 329858
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1ccc(cc1)CCCC)C
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H23N5O/c1-4-5-6-13-7-9-14(10-8-13)19-16(22)17-11(2)15-18-12(3)20-21-15/h7-11H,4-6H2,1-3H3,(H2,17,19,22)(H,18,20,21)
• InChIKey: ZRAHKBHHWSWBJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026883
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6216097
• LogD (pH = 7.4): 3.6121736
• Log P: 3.6220238
• 摩尔折射率: 89.258 cm^3
• 极化性: 32.75548 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -3.93
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6