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

• ChemBase编号: 755340
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(c2c(cc(cc2)F)F)oc1C
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H24F2N4O/c1-12-18(13(2)26(4)25-12)10-27(16-6-7-16)11-20-14(3)28-21(24-20)17-8-5-15(22)9-19(17)23/h5,8-9,16H,6-7,10-11H2,1-4H3
• InChIKey: ZJIRROAXSKOWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[2-(2,4-difluorophenyl)-5-methyl-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): 2.0480049
• LogD (pH = 7.4): 3.2927926
• Log P: 3.3965704
• 摩尔折射率: 125.9404 cm^3
• 极化性: 39.384727 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.51
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6