1-(1,5-dimethyl-1H-pyrazol-4-yl)-3-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}urea

• ChemBase编号: 589258
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)Nc1c(n(nc1)C)C
• Canonical SMILES: O=C(Nc1cnn(c1C)C)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H17F3N6O/c1-9-12(7-21-25(9)3)23-15(26)20-8-14-22-11-6-10(16(17,18)19)4-5-13(11)24(14)2/h4-7H,8H2,1-3H3,(H2,20,23,26)
• InChIKey: MRRXJNOSOWLROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-3-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}urea
• IUPAC传统名: 1-(1,5-dimethylpyrazol-4-yl)-3-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}urea
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-N'-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.490454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8533826
• LogD (pH = 7.4): 1.9130752
• Log P: 1.9139304
• 摩尔折射率: 102.268 cm^3
• 极化性: 33.458885 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4