N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 683100
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(no1)CC(C)C)C)C)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1cnn(c1C)c1cccc(c1)F)C)C
• InChI: InChI=1S/C20H23FN4O2/c1-12(2)8-16-10-19(27-24-16)20(26)23-13(3)18-11-22-25(14(18)4)17-7-5-6-15(21)9-17/h5-7,9-13H,8H2,1-4H3,(H,23,26)
• InChIKey: SBEDDMCOERIVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-isobutylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.497632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4646373
• LogD (pH = 7.4): 3.4647005
• Log P: 3.4647324
• 摩尔折射率: 102.4798 cm^3
• 极化性: 38.234188 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.66
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6