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

• ChemBase编号: 523037
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)c1c(C2CC2)onc1
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1NC(=O)c1cnoc1C1CC1)C
• InChI: InChI=1S/C19H20N4O2/c1-12-4-3-5-14(8-12)11-23-18(13(2)9-20-23)22-19(24)16-10-21-25-17(16)15-6-7-15/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,22,24)
• InChIKey: OXSADXWDUYLWTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.555869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3214161
• LogD (pH = 7.4): 3.321444
• Log P: 3.3214736
• 摩尔折射率: 108.2283 cm^3
• 极化性: 35.34943 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 1.54
• LOG S: -2.97
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5