1-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 354645
• 分子式: C16H18ClF3N4O
• 平均质量: 374.7885296
• 单一同位素质量: 374.11212356
• SMILES: c1(C(F)(F)F)c(NC(=O)N(CCCc2cn(nc2)C)C)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C16H18ClF3N4O/c1-23(7-3-4-11-9-21-24(2)10-11)15(25)22-14-6-5-12(17)8-13(14)16(18,19)20/h5-6,8-10H,3-4,7H2,1-2H3,(H,22,25)
• InChIKey: GQIDSPAVCFBLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC传统名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.158757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.692115
• LogD (pH = 7.4): 3.6922104
• Log P: 3.692219
• 摩尔折射率: 103.0416 cm^3
• 极化性: 33.10603 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6