5-(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole

• ChemBase编号: 730977
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: n1(nc(cc1C)C)c1c(CN2C(c3onc(c3)C)CCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC1c1onc(c1)C)n1nc(cc1C)C
• InChI: InChI=1S/C20H23FN4O/c1-13-9-15(3)25(22-13)18-7-6-17(21)11-16(18)12-24-8-4-5-19(24)20-10-14(2)23-26-20/h6-7,9-11,19H,4-5,8,12H2,1-3H3
• InChIKey: AUXHKXYPCAVMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• IUPAC传统名: 5-(1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• 别名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]pyrrolidin-2-yl}-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8698499
• LogD (pH = 7.4): 2.5839486
• Log P: 3.0800488
• 摩尔折射率: 100.6548 cm^3
• 极化性: 37.91988 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.18
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4