1-[2-(prop-2-en-1-yloxy)phenyl]-3-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 549165
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(cnn1)CCC)C(NC(=O)Nc1c(OCC=C)cccc1)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)Nc1ccccc1OCC=C)C
• InChI: InChI=1S/C17H23N5O2/c1-4-10-22-12-18-21-16(22)13(3)19-17(23)20-14-8-6-7-9-15(14)24-11-5-2/h5-9,12-13H,2,4,10-11H2,1,3H3,(H2,19,20,23)
• InChIKey: ISRLBBWLOSIZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(prop-2-en-1-yloxy)phenyl]-3-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-[2-(prop-2-en-1-yloxy)phenyl]-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-[2-(allyloxy)phenyl]-N'-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.938325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0650423
• LogD (pH = 7.4): 2.0651405
• Log P: 2.0651538
• 摩尔折射率: 95.8941 cm^3
• 极化性: 35.125675 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.76
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8