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

• ChemBase编号: 722414
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)Cc1onc(c1)C
• InChI: InChI=1S/C21H21FN4O2/c1-14-9-19(28-24-14)13-25(3)11-16-12-26(18-6-4-5-17(22)10-18)23-21(16)20-8-7-15(2)27-20/h4-10,12H,11,13H2,1-3H3
• InChIKey: WGMADBCYPHBDMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6953684
• LogD (pH = 7.4): 3.2825541
• Log P: 3.5764365
• 摩尔折射率: 106.0072 cm^3
• 极化性: 41.029026 Å^3
• 极化表面积: 60.23 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: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.16
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6