1-(2-fluoropyridin-3-yl)-3-methyl-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase编号: 446043
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: C(=O)(Nc1c(nccc1)F)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Nc1cccnc1F
• InChI: InChI=1S/C13H16FN5O/c1-18(7-5-10-8-16-19(2)9-10)13(20)17-11-4-3-6-15-12(11)14/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)
• InChIKey: LQDPBRDGNBOSBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.725311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.084613
• LogD (pH = 7.4): 1.0845209
• Log P: 1.0847174
• 摩尔折射率: 86.7363 cm^3
• 极化性: 27.025385 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.18
• LOG S: -2.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4