1-(4-fluoro-3-methylphenyl)-3-[(1-propyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 632245
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: n1n(cc(c1)CNC(=O)Nc1cc(c(cc1)F)C)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C15H19FN4O/c1-3-6-20-10-12(9-18-20)8-17-15(21)19-13-4-5-14(16)11(2)7-13/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,17,19,21)
• InChIKey: UKQZKXPZCBTFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylphenyl)-3-[(1-propyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(4-fluoro-3-methylphenyl)-3-[(1-propylpyrazol-4-yl)methyl]urea
• 别名: N-(4-fluoro-3-methylphenyl)-N'-[(1-propyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.86783
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7887986
• LogD (pH = 7.4): 2.7888725
• Log P: 2.7888737
• 摩尔折射率: 92.5406 cm^3
• 极化性: 29.638084 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.71
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5