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

• ChemBase编号: 778716
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-22-9-11(8-20-22)10-23(14-6-7-14)15(24)21-13-4-2-12(3-5-13)16(17,18)19/h2-5,8-9,14H,6-7,10H2,1H3,(H,21,24)
• InChIKey: GFRDZSNTQIYNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-cyclopropyl-3-[(1-methylpyrazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]urea
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-[4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.323445
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8204286
• LogD (pH = 7.4): 2.8205075
• Log P: 2.820509
• 摩尔折射率: 96.092 cm^3
• 极化性: 30.442617 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: 2.06
• LOG S: -3.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5