3-[1-(2,5-difluorophenyl)cyclopropyl]-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 398823
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NC1(CC1)c1cc(F)ccc1F)C
• InChI: InChI=1S/C17H20F2N4O/c1-4-23-11(3)15(10(2)22-23)20-16(24)21-17(7-8-17)13-9-12(18)5-6-14(13)19/h5-6,9H,4,7-8H2,1-3H3,(H2,20,21,24)
• InChIKey: SFIYLRWQTXZOAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.365726
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6152081
• LogD (pH = 7.4): 2.615843
• Log P: 2.6158965
• 摩尔折射率: 100.0338 cm^3
• 极化性: 32.245476 Å^3
• 极化表面积: 58.95 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: 3.1
• LOG S: -4.29
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4