3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 317719
• 分子式: C16H17F3N4OS
• 平均质量: 370.3925896
• 单一同位素质量: 370.10751684
• SMILES: c1(C(C2CC2)NC(=O)Nc2ccc(SC(F)(F)F)cc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C16H17F3N4OS/c1-23-9-8-20-14(23)13(10-2-3-10)22-15(24)21-11-4-6-12(7-5-11)25-16(17,18)19/h4-10,13H,2-3H2,1H3,(H2,21,22,24)
• InChIKey: AISVKLNIVXNAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.135936
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4591763
• LogD (pH = 7.4): 3.9503577
• Log P: 3.965192
• 摩尔折射率: 90.9583 cm^3
• 极化性: 33.52111 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.87
• LOG S: -4.35
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6