3-cyclopropyl-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 724707
• 分子式: C18H20F4N4O
• 平均质量: 384.3712128
• 单一同位素质量: 384.15732416
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc(C(F)(F)F)ccc1F)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C18H20F4N4O/c1-10-14(11(2)25(3)24-10)9-26(13-5-6-13)17(27)23-16-8-12(18(20,21)22)4-7-15(16)19/h4,7-8,13H,5-6,9H2,1-3H3,(H,23,27)
• InChIKey: UBHMBYWVWOAITD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.292559
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2920718
• LogD (pH = 7.4): 3.2940633
• Log P: 3.2941425
• 摩尔折射率: 106.0496 cm^3
• 极化性: 33.73831 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: 3.42
• LOG S: -4.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5