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

• ChemBase编号: 668008
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: c1(n(cnn1)CCC)C(NC(=O)Nc1cc(c(cc1)C)F)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)Nc1ccc(c(c1)F)C)C
• InChI: InChI=1S/C15H20FN5O/c1-4-7-21-9-17-20-14(21)11(3)18-15(22)19-12-6-5-10(2)13(16)8-12/h5-6,8-9,11H,4,7H2,1-3H3,(H2,18,19,22)
• InChIKey: UNKOZHOLXWGHJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.344646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.147587
• LogD (pH = 7.4): 2.1476967
• Log P: 2.1476986
• 摩尔折射率: 85.5258 cm^3
• 极化性: 30.632446 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.8
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5