4-(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 414908
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n1(nc(cc1C)C)c1c(CN2C(c3c(onc3C)C)CCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC1c1c(C)noc1C)n1nc(cc1C)C
• InChI: InChI=1S/C21H25FN4O/c1-13-10-14(2)26(23-13)19-8-7-18(22)11-17(19)12-25-9-5-6-20(25)21-15(3)24-27-16(21)4/h7-8,10-11,20H,5-6,9,12H2,1-4H3
• InChIKey: VNFQJXHVGXDRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-(1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8375694
• LogD (pH = 7.4): 2.607656
• Log P: 3.3596091
• 摩尔折射率: 105.927 cm^3
• 极化性: 39.681824 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: 3.27
• LOG S: -3.67
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4