1-(2-fluoropyridin-3-yl)-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 766480
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1c(nccc1)F)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1cccnc1F
• InChI: InChI=1S/C13H16FN5O/c1-3-9(12-16-7-8(2)17-12)18-13(20)19-10-5-4-6-15-11(10)14/h4-7,9H,3H2,1-2H3,(H,16,17)(H2,18,19,20)
• InChIKey: GMAAZIYZFLHHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoropyridin-3-yl)-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-(2-fluoropyridin-3-yl)-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea
• 别名: N-(2-fluoropyridin-3-yl)-N'-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 10.762371
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.74217427
• LogD (pH = 7.4): 1.3053328
• Log P: 1.3218732
• 摩尔折射率: 74.0724 cm^3
• 极化性: 27.035301 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: 1.06
• LOG S: -2.13
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4