1-(2-chloro-5-fluorophenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 571533
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(ccc1Cl)F)C
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N(CCc1c(C)n[nH]c1C)C)Cl
• InChI: InChI=1S/C15H18ClFN4O/c1-9-12(10(2)20-19-9)6-7-21(3)15(22)18-14-8-11(17)4-5-13(14)16/h4-5,8H,6-7H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: GVMZBTAGRJXVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-fluorophenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-(2-chloro-5-fluorophenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• 别名: N'-(2-chloro-5-fluorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.808928
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7163663
• LogD (pH = 7.4): 2.7197003
• Log P: 2.7197592
• 摩尔折射率: 87.2085 cm^3
• 极化性: 31.567413 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4