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

• ChemBase编号: 431612
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)C2ON=C(C2)Cc2ccc(F)cc2)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H25FN4O2/c1-16-11-17(2)29(26-16)22-6-4-5-19(13-22)15-28(3)24(30)23-14-21(27-31-23)12-18-7-9-20(25)10-8-18/h4-11,13,23H,12,14-15H2,1-3H3
• InChIKey: QCVYYCRDPPUXMX-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-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-(4-fluorobenzyl)-N-methyl-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3698845
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8767374
• LogD (pH = 7.4): 3.8806264
• Log P: 3.880676
• 摩尔折射率: 117.7384 cm^3
• 极化性: 44.961334 Å^3
• 极化表面积: 59.72 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: 4.8
• LOG S: -5.63
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 6