1-(1,2-benzoxazol-6-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea

• ChemBase编号: 636148
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1cc2c(cno2)cc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)Nc1ccc2c(c1)onc2
• InChI: InChI=1S/C17H18F3N5O2/c1-10(9-25-15(17(18,19)20)5-11(2)24-25)7-21-16(26)23-13-4-3-12-8-22-27-14(12)6-13/h3-6,8,10H,7,9H2,1-2H3,(H2,21,23,26)
• InChIKey: MALPFSWFKBJMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-benzoxazol-6-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea
• IUPAC传统名: 1-(1,2-benzoxazol-6-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)urea
• 别名: N-1,2-benzisoxazol-6-yl-N'-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.954618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1822412
• LogD (pH = 7.4): 2.1825883
• Log P: 2.182594
• 摩尔折射率: 104.981 cm^3
• 极化性: 34.677856 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6