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

• ChemBase编号: 350497
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C1ON=C(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN4O2/c1-4-24-13(3)17(12(2)22-24)11-21-19(25)18-10-16(23-26-18)9-14-6-5-7-15(20)8-14/h5-8,18H,4,9-11H2,1-3H3,(H,21,25)
• InChIKey: PUNKFAPAWSCCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.093869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.352094
• LogD (pH = 7.4): 2.3558013
• Log P: 2.3558495
• 摩尔折射率: 108.132 cm^3
• 极化性: 36.499138 Å^3
• 极化表面积: 68.51 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: 1
• Log P: 2.86
• LOG S: -4.72
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5