1-(2-chloro-5-fluorophenyl)-3-cyclopropyl-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 432053
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc(ccc1Cl)F)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N(C1CC1)Cc1c(C)nn(c1C)C)Cl
• InChI: InChI=1S/C17H20ClFN4O/c1-10-14(11(2)22(3)21-10)9-23(13-5-6-13)17(24)20-16-8-12(19)4-7-15(16)18/h4,7-8,13H,5-6,9H2,1-3H3,(H,20,24)
• InChIKey: JQLLBGQBSLNBIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.754976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0182683
• LogD (pH = 7.4): 3.0202942
• Log P: 3.0203385
• 摩尔折射率: 104.8807 cm^3
• 极化性: 34.433357 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.82
• LOG S: -4.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4