1-(5-fluoropyridin-3-yl)-3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea

• ChemBase编号: 580664
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(F)cnc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cncc(c1)F
• InChI: InChI=1S/C13H16FN5O/c1-3-11(12-4-5-16-19(12)2)18-13(20)17-10-6-9(14)7-15-8-10/h4-8,11H,3H2,1-2H3,(H2,17,18,20)
• InChIKey: BQEHJTYIGRLHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropyridin-3-yl)-3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea
• IUPAC传统名: 1-(5-fluoropyridin-3-yl)-3-[1-(2-methylpyrazol-3-yl)propyl]urea
• 别名: N-(5-fluoropyridin-3-yl)-N'-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.86115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0373547
• LogD (pH = 7.4): 1.0375313
• Log P: 1.037548
• 摩尔折射率: 84.8902 cm^3
• 极化性: 27.024038 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.23
• LOG S: -2.27
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4