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

• ChemBase编号: 478257
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)19-11-18(22-26-19)20(25)23(5)12-16-7-6-8-17(10-16)24-15(4)9-14(3)21-24/h6-11,13H,12H2,1-5H3
• InChIKey: QFGZGVJJSHXJQB-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}-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-5-isopropyl-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2485995
• LogD (pH = 7.4): 3.249897
• Log P: 3.2499137
• 摩尔折射率: 102.8606 cm^3
• 极化性: 38.472908 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5