methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 677826
• 分子式: C23H21F3N4O
• 平均质量: 426.4342496
• 单一同位素质量: 426.16674597
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H21F3N4O/c1-16-21(28-22(31-16)18-6-8-19(9-7-18)23(24,25)26)15-29(2)14-17-4-10-20(11-5-17)30-13-3-12-27-30/h3-13H,14-15H2,1-2H3
• InChIKey: XSPFUPZJZCVFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-{5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9635391
• LogD (pH = 7.4): 4.5536118
• Log P: 4.8504777
• 摩尔折射率: 123.9872 cm^3
• 极化性: 42.990517 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -6.11
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6