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

• ChemBase编号: 771205
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)c2ccccc2)C(C)C)c(C2CC2)ocn1
• Canonical SMILES: CC(N(C(=O)c1ncoc1C1CC1)Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-13(2)24(20(25)18-19(15-8-9-15)26-12-21-18)11-16-10-17(23-22-16)14-6-4-3-5-7-14/h3-7,10,12-13,15H,8-9,11H2,1-2H3,(H,22,23)
• InChIKey: HXWPAVCIIHHFTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.513914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6730006
• LogD (pH = 7.4): 2.6730158
• Log P: 2.673049
• 摩尔折射率: 99.5692 cm^3
• 极化性: 38.57023 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.5
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6