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

• ChemBase编号: 412654
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: c1(C(=O)N(Cc2cc(n3nc(cc3C)C)ccc2)C)cc(no1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(c1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H23FN4O2/c1-16-10-17(2)29(26-16)22-9-5-7-19(13-22)15-28(3)24(30)23-14-21(27-31-23)12-18-6-4-8-20(25)11-18/h4-11,13-14H,12,15H2,1-3H3
• InChIKey: ZABUWSKKOSGCDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8041053
• LogD (pH = 7.4): 3.8054032
• Log P: 3.80542
• 摩尔折射率: 118.4946 cm^3
• 极化性: 44.04106 Å^3
• 极化表面积: 64.16 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: 3.86
• LOG S: -6.49
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6