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

• ChemBase编号: 591476
• 分子式: C22H25F3N4O
• 平均质量: 418.4553096
• 单一同位素质量: 418.1980461
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(oc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1oc(nc1CN(C1CC1)Cc1c(C)nn(c1C)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N4O/c1-13-19(14(2)28(4)27-13)11-29(18-9-10-18)12-20-15(3)30-21(26-20)16-5-7-17(8-6-16)22(23,24)25/h5-8,18H,9-12H2,1-4H3
• InChIKey: JXLIQTRERGYDFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6222699
• LogD (pH = 7.4): 3.8810966
• Log P: 3.989015
• 摩尔折射率: 131.4813 cm^3
• 极化性: 41.02892 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: 3.56
• LOG S: -5.47
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6