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

• ChemBase编号: 389123
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(c(cn1)C(NC(=O)c1noc(c1)C1CC1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C20H22N4O2/c1-12-6-4-5-7-18(12)24-14(3)16(11-21-24)13(2)22-20(25)17-10-19(26-23-17)15-8-9-15/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,22,25)
• InChIKey: PVPIMDVUZYZYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.405665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3610442
• LogD (pH = 7.4): 3.3611329
• Log P: 3.3611379
• 摩尔折射率: 101.0302 cm^3
• 极化性: 37.748634 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.19
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5