3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 371217
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)Nc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)25-13-4-2-1-3-12(13)22-14(24)21-9-15(5-6-15)10-23-8-7-20-11-23/h1-4,7-8,11H,5-6,9-10H2,(H2,21,22,24)
• InChIKey: XKBIRFPWFXYSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[2-(trifluoromethoxy)phenyl]urea
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-[2-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.814759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4746935
• LogD (pH = 7.4): 2.9389277
• Log P: 3.0070343
• 摩尔折射率: 81.3277 cm^3
• 极化性: 31.293846 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.73
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7