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

• ChemBase编号: 776174
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(C)c(cc1Cl)F)CCn1cccn1
• InChI: InChI=1S/C15H18ClFN4O/c1-3-20(7-8-21-6-4-5-18-21)15(22)19-14-9-11(2)13(17)10-12(14)16/h4-6,9-10H,3,7-8H2,1-2H3,(H,19,22)
• InChIKey: MONKKGIDFLVPIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.171187
• LogD (pH = 7.4): 3.1713116
• Log P: 3.1713197
• 摩尔折射率: 97.1945 cm^3
• 极化性: 31.651976 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: 2.45
• LOG S: -3.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5