1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 561623
• 分子式: C16H20ClFN4O
• 平均质量: 338.8076032
• 单一同位素质量: 338.13096718
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C16H20ClFN4O/c1-11-7-15(13(17)8-14(11)18)20-16(23)21(2)6-4-5-12-9-19-22(3)10-12/h7-10H,4-6H2,1-3H3,(H,20,23)
• InChIKey: JGPQEJFSVGRSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N'-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.239962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4703898
• LogD (pH = 7.4): 3.4704866
• Log P: 3.4704938
• 摩尔折射率: 102.3255 cm^3
• 极化性: 33.402416 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.23
• LOG S: -3.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5