N-cyclopropyl-5-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 842811
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)c2ccccc2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-13-9-17(20-24-13)18(23)21(15-7-8-15)11-14-10-19-22(12-14)16-5-3-2-4-6-16/h2-6,9-10,12,15H,7-8,11H2,1H3
• InChIKey: NXOWCRPSNLXQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-5-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.49702
• LogD (pH = 7.4): 2.497051
• Log P: 2.4970515
• 摩尔折射率: 91.335 cm^3
• 极化性: 34.225986 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: 0.8
• LOG S: -2.23
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5