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

• ChemBase编号: 829333
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1nc([nH]c1CCNC(=O)Nc1ccc(cc1)CCCC)C
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C16H23N5O/c1-3-4-5-13-6-8-14(9-7-13)19-16(22)17-11-10-15-18-12(2)20-21-15/h6-9H,3-5,10-11H2,1-2H3,(H2,17,19,22)(H,18,20,21)
• InChIKey: CPUVZJSUHXGUPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.026049
• LogD (pH = 7.4): 2.0267854
• Log P: 2.0270095
• 摩尔折射率: 89.5893 cm^3
• 极化性: 32.767242 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.655949
• 质子受体: 3
• 质子供体: 3

Provided by Chembridge

• Log P: 2.78
• LOG S: -3.77
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 3