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

• ChemBase编号: 543514
• 分子式: C18H24ClFN4O2
• 平均质量: 382.8601632
• 单一同位素质量: 382.15718193
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)Nc1c(cc(cc1)Cl)F)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1F)Cl)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H24ClFN4O2/c1-5-24-13(3)15(12(2)22-24)11-23(8-9-26-4)18(25)21-17-7-6-14(19)10-16(17)20/h6-7,10H,5,8-9,11H2,1-4H3,(H,21,25)
• InChIKey: FFIJKNBNHYZDSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.391784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8626685
• LogD (pH = 7.4): 2.86454
• Log P: 2.8646066
• 摩尔折射率: 113.4616 cm^3
• 极化性: 37.701138 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7